SUPPORTING INFORMATION FOR:
Theoretical study of the benzoquinone-tetrathiafulvalene-benzoquinone triad in neutral and oxidized/reduced states
Joaquín Calbo,[a] Juan Aragó,[a] and Enrique Ortí*[a]
[a]J. Calbo, Dr. J. Aragó, Prof. Dr. E. Ortí
Instituto de Ciencia Molecular
Universidad de Valencia
46980 Paterna (Spain)
Fax: (+34) 963543273
E-mail:
Fig. S1 Boat-to-planar energy profile calculated for the Q-TTF-Q triad at the B3LYP/6-31G** level in the presence of DMSO as a function of the folding angle .
Table S1. Selected B3LYP/6-31+G**-optimized bond distances (Å) computed in DMSO for the localized Q–-TTF-Q structure (Cs) at different DFT levels. Bond distances for the delocalized structure (C2v) are given in parentheses.
Bond / PBE0 / BHHLYP / M06-2X / CAM-B3LYP / ωB97X / ωB97XD1 / 1.351 (1.349) / 1.337 (1.336) / 1.345 (1.344) / 1.343 (1.342) / 1.344 (1.342) / 1.345 (1.344)
2 / 1.767 (1.770) / 1.770 (1.772) / 1.773 (1.775) / 1.774 (1.776) / 1.770 (1.771) / 1.773 (1.775)
2’ / 1.774 (1.770) / 1.777 (1.772) / 1.780 (1.775) / 1.782 (1.776) / 1.776 (1.771) / 1.780 (1.775)
3 / 1.756 (1.748) / 1.757 (1.748) / 1.761 (1.752) / 1.761 (1.752) / 1.758 (1.749) / 1.761 (1.752)
3’ / 1.741 (1.748) / 1.742 (1.748) / 1.746 (1.752) / 1.746 (1.752) / 1.744 (1.749) / 1.746 (1.752)
4 / 1.372 (1.365) / 1.361 (1.354) / 1.368 (1.361) / 1.366 (1.360) / 1.367 (1.361) / 1.369 (1.363)
4’ / 1.356 (1.356) / 1.341 (1.354) / 1.348 (1.361) / 1.347 (1.360) / 1.346 (1.361) / 1.349 (1.363)
5 / 1.443 (1.457) / 1.437 (1.453) / 1.446 (1.461) / 1.442 (1.456) / 1.445 (1.459) / 1.445 (1.458)
5’ / 1.473 (1.473) / 1.474 (1.453) / 1.481 (1.461) / 1.477 (1.456) / 1.483 (1.459) / 1.480 (1.458)
6 / 1.265 (1.243) / 1.257 (1.233) / 1.262 (1.239) / 1.266 (1.242) / 1.264 (1.241) / 1.264 (1.241)
6’ / 1.224 (1.243) / 1.212 (1.233) / 1.218 (1.239) / 1.221 (1.242) / 1.220 (1.241) / 1.221 (1.241)
7 / 1.445 (1.464) / 1.439 (1.462) / 1.448 (1.471) / 1.444 (1.466) / 1.446 (1.471) / 1.446 (1.469)
7’ / 1.482 (1.464) / 1.480 (1.462) / 1.489 (1.471) / 1.484 (1.466) / 1.488 (1.471) / 1.487 (1.469)
8 / 1.370 (1.354) / 1.361 (1.344) / 1.368 (1.351) / 1.366 (1.349) / 1.367 (1.348) / 1.368 (1.350)
8’ / 1.340 (1.354) / 1.330 (1.344) / 1.337 (1.351) / 1.335 (1.349) / 1.336 (1.348) / 1.337 (1.350)
Table S2. Selected B3LYP/6-31+G**-optimized bond distances (Å) computed in DMSO for the open-shell singlet (OS) dianion at different DFT levels.
Bond / PBE0 / BHHLYP / M06-2X / CAM-B3LYP / ωB97X / ωB97XD1 / 1.351 / 1.338 / 1.344 / 1.344 / 1.342 / 1.343
2 / 1.771 / 1.773 / 1.773 / 1.779 / 1.769 / 1.773
3 / 1.757 / 1.757 / 1.757 / 1.760 / 1.753 / 1.758
4 / 1.373 / 1.362 / 1.376 / 1.367 / 1.379 / 1.380
5 / 1.444 / 1.438 / 1.443 / 1.443 / 1.439 / 1.439
6 / 1.266 / 1.258 / 1.260 / 1.266 / 1.263 / 1.262
7 / 1.444 / 1.438 / 1.56 / 1.443 / 1.457 / 1.456
8 / 1.370 / 1.361 / 1.365 / 1.366 / 1.362 / 1.363
Atomic coordinates and total energy for the optimized molecular structures of neutral Q-TTF-Q, TTF and Q systems in gas and solvent phase.
Neutral Q-TTF-Q in gas phase; E (B3LYP) = -2429.4706435 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.640488 -1.509440 0.223713
2 16 0 -1.640488 1.509440 0.223713
3 16 0 1.640488 -1.509440 0.223713
4 16 0 1.640488 1.509440 0.223713
5 6 0 -3.161032 0.677866 -0.039913
6 6 0 -3.161032 -0.677866 -0.039913
7 6 0 -0.674448 0.000000 0.224037
8 6 0 0.674448 0.000000 0.224037
9 6 0 3.161032 -0.677866 -0.039913
10 6 0 3.161032 0.677866 -0.039913
11 6 0 4.406543 -1.458697 -0.210639
12 6 0 4.406543 1.458697 -0.210639
13 6 0 5.656320 -0.670849 -0.397974
14 6 0 5.656320 0.670849 -0.397974
15 8 0 4.409575 -2.682215 -0.192924
16 8 0 4.409575 2.682215 -0.192924
17 1 0 6.559948 -1.257762 -0.529486
18 1 0 6.559948 1.257762 -0.529486
19 6 0 -4.406543 1.458697 -0.210639
20 6 0 -4.406543 -1.458697 -0.210639
21 6 0 -5.656320 0.670849 -0.397974
22 6 0 -5.656320 -0.670849 -0.397974
23 8 0 -4.409575 2.682215 -0.192924
24 8 0 -4.409575 -2.682215 -0.192924
25 1 0 -6.559948 1.257762 -0.529486
26 1 0 -6.559948 -1.257762 -0.529486
------
Neutral Q-TTF-Q in DMSO; E (B3LYP) = -2429.4846176 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.643151 -1.505940 0.417718
2 16 0 -1.643151 1.505940 0.417718
3 16 0 1.643151 -1.505940 0.417718
4 16 0 1.643151 1.505940 0.417718
5 6 0 -3.139997 0.677057 0.027796
6 6 0 -3.139997 -0.677057 0.027796
7 6 0 -0.674454 0.000000 0.427196
8 6 0 0.674454 0.000000 0.427196
9 6 0 3.139997 -0.677057 0.027796
10 6 0 3.139997 0.677057 0.027796
11 6 0 4.369748 -1.455837 -0.235594
12 6 0 4.369748 1.455837 -0.235594
13 6 0 5.599602 -0.671044 -0.522069
14 6 0 5.599602 0.671044 -0.522069
15 8 0 4.369303 -2.681795 -0.211356
16 8 0 4.369303 2.681795 -0.211356
17 1 0 6.492897 -1.252354 -0.725297
18 1 0 6.492897 1.252354 -0.725297
19 6 0 -4.369748 1.455837 -0.235594
20 6 0 -4.369748 -1.455837 -0.235594
21 6 0 -5.599602 0.671044 -0.522069
22 6 0 -5.599602 -0.671044 -0.522069
23 8 0 -4.369303 2.681795 -0.211356
24 8 0 -4.369303 -2.681795 -0.211356
25 1 0 -6.492897 1.252354 -0.725297
26 1 0 -6.492897 -1.252354 -0.725297
------
Neutral TTF in gas phase; E (B3LYP) = -1823.7426818 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.652767 1.496598 -0.067497
2 16 0 -1.652767 -1.496598 -0.067497
3 16 0 1.652767 1.496598 -0.067497
4 16 0 1.652767 -1.496598 -0.067497
5 6 0 -3.188601 -0.668398 0.185797
6 6 0 -3.188601 0.668398 0.185797
7 6 0 -0.674959 0.000000 -0.064071
8 6 0 0.674959 0.000000 -0.064071
9 6 0 3.188601 0.668398 0.185797
10 6 0 3.188601 -0.668398 0.185797
11 1 0 4.068553 -1.287325 0.310440
12 1 0 4.068553 1.287325 0.310440
13 1 0 -4.068553 1.287325 0.310440
14 1 0 -4.068553 -1.287324 0.310440
------
Neutral TTF in DMSO; E (B3LYP) = -1823.7498676 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.654186 1.497072 -0.028837
2 16 0 -1.654186 -1.497072 -0.028837
3 16 0 1.654186 1.497072 -0.028837
4 16 0 1.654186 -1.497072 -0.028837
5 6 0 -3.200312 -0.668076 0.170711
6 6 0 -3.200312 0.668076 0.170711
7 6 0 -0.675255 0.000000 -0.026678
8 6 0 0.675255 0.000000 -0.026678
9 6 0 3.200312 0.668076 0.170711
10 6 0 3.200312 -0.668076 0.170711
11 1 0 4.082158 -1.289020 0.268169
12 1 0 4.082158 1.289020 0.268169
13 1 0 -4.082158 1.289020 0.268169
14 1 0 -4.082158 -1.289020 0.268169
------
Neutral Q in gas phase; E (B3LYP) = -381.4577444 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.288433 0.671352 0.000209
2 6 0 2.288433 -0.671351 0.000227
3 6 0 1.018985 1.444933 -0.000069
4 6 0 1.018986 -1.444933 0.000038
5 6 0 -0.250332 0.671481 -0.000164
6 6 0 -0.250332 -0.671481 -0.000161
7 8 0 1.019149 2.669831 0.000081
8 8 0 1.019150 -2.669830 0.000011
9 1 0 3.201574 1.259184 0.000369
10 1 0 3.201574 -1.259183 0.000390
11 1 0 -1.163585 1.259153 -0.000266
12 1 0 -1.163585 -1.259153 -0.000277
------
Neutral Q in DMSO; E (B3LYP) = -381.4654001 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 2.288869 0.671372 0.000236
2 6 0 2.288869 -0.671371 0.000182
3 6 0 1.019038 1.440815 0.000073
4 6 0 1.019038 -1.440815 -0.000332
5 6 0 -0.250794 0.671372 -0.000142
6 6 0 -0.250794 -0.671372 -0.000196
7 8 0 1.019039 2.669096 -0.000075
8 8 0 1.019040 -2.669096 0.000221
9 1 0 3.204573 1.254456 0.000460
10 1 0 3.204574 -1.254455 0.000404
11 1 0 -1.166502 1.254451 -0.000194
12 1 0 -1.166501 -1.254451 -0.000249
------
Atomic coordinates and total energy for the optimized molecular structures of Q-TTF-Q in its cation and dication statein gas and solvent phase.
CationQ-TTF-Q in gas phase; E (B3LYP) = -2429.2223295 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.629850 -1.486155 -0.159212
2 16 0 -1.629850 1.486155 -0.159212
3 16 0 1.629850 -1.486155 -0.159212
4 16 0 1.629850 1.486155 -0.159212
5 6 0 -3.171857 0.677424 -0.159275
6 6 0 -3.171857 -0.677424 -0.159275
7 6 0 -0.699642 0.000000 -0.159155
8 6 0 0.699642 0.000000 -0.159155
9 6 0 3.171857 -0.677424 -0.159275
10 6 0 3.171857 0.677424 -0.159275
11 6 0 4.438652 -1.469007 -0.159260
12 6 0 4.438652 1.469007 -0.159260
13 6 0 5.691230 -0.672870 -0.159343
14 6 0 5.691230 0.672870 -0.159343
15 8 0 4.406649 -2.686708 -0.159171
16 8 0 4.406649 2.686708 -0.159171
17 1 0 6.608935 -1.252549 -0.159364
18 1 0 6.608935 1.252549 -0.159364
19 6 0 -4.438652 1.469007 -0.159260
20 6 0 -4.438652 -1.469007 -0.159260
21 6 0 -5.691230 0.672870 -0.159343
22 6 0 -5.691230 -0.672870 -0.159343
23 8 0 -4.406649 2.686708 -0.159171
24 8 0 -4.406649 -2.686708 -0.159171
25 1 0 -6.608935 1.252549 -0.159364
26 1 0 -6.608935 -1.252549 -0.159364
------
CationQ-TTF-Q in DMSO; E (B3LYP) = -2429.2983543 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628128 -1.483200 -0.159470
2 16 0 -1.628128 1.483200 -0.159470
3 16 0 1.628128 -1.483200 -0.159470
4 16 0 1.628128 1.483200 -0.159470
5 6 0 -3.168112 0.678044 -0.159270
6 6 0 -3.168112 -0.678044 -0.159270
7 6 0 -0.698907 0.000000 -0.159584
8 6 0 0.698907 0.000000 -0.159584
9 6 0 3.168112 -0.678044 -0.159270
10 6 0 3.168112 0.678044 -0.159270
11 6 0 4.432147 -1.465243 -0.159077
12 6 0 4.432147 1.465243 -0.159077
13 6 0 5.685325 -0.672083 -0.159156
14 6 0 5.685325 0.672083 -0.159156
15 8 0 4.412141 -2.686753 -0.159244
16 8 0 4.412141 2.686753 -0.159244
17 1 0 6.604374 -1.248271 -0.159194
18 1 0 6.604374 1.248271 -0.159194
19 6 0 -4.432147 1.465243 -0.159077
20 6 0 -4.432147 -1.465243 -0.159077
21 6 0 -5.685325 0.672083 -0.159156
22 6 0 -5.685325 -0.672083 -0.159156
23 8 0 -4.412141 2.686753 -0.159244
24 8 0 -4.412141 -2.686753 -0.159244
25 1 0 -6.604374 1.248271 -0.159194
26 1 0 -6.604374 -1.248271 -0.159194
------
DicationQ-TTF-Q in gas phase; E (B3LYP) = -2428.8169944 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.633438 -1.462709 -0.151873
2 16 0 -1.633370 1.462577 -0.166293
3 16 0 1.633363 -1.263014 0.578910
4 16 0 1.633430 1.262759 -0.897046
5 6 0 -3.172103 0.681828 -0.171202
6 6 0 -3.172134 -0.681888 -0.146945
7 6 0 -0.728482 -0.000087 -0.159107
8 6 0 0.728497 -0.000121 -0.159099
9 6 0 3.172059 -0.593369 0.177398
10 6 0 3.172090 0.593065 -0.495478
11 6 0 4.453033 -1.287527 0.575967
12 6 0 4.453101 1.287232 -0.893913
13 6 0 5.693675 -0.587033 0.175166
14 6 0 5.693706 0.586275 -0.493806
15 8 0 4.392581 -2.339069 1.178175
16 8 0 4.392704 2.338478 -1.496643
17 1 0 6.616846 -1.084604 0.458353
18 1 0 6.616903 1.083530 -0.777463
19 6 0 -4.453021 1.482213 -0.181700
20 6 0 -4.453089 -1.482213 -0.136330
21 6 0 -5.693667 0.675245 -0.169934
22 6 0 -5.693698 -0.675200 -0.148928
23 8 0 -4.392558 2.693868 -0.199195
24 8 0 -4.392682 -2.693880 -0.119428
25 1 0 -6.616843 1.247690 -0.179416
26 1 0 -6.616901 -1.247612 -0.140009
------
DicationQ-TTF-Q in DMSO; E (B3LYP) = -2429.0756661 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.621744 -1.455055 -0.262269
2 16 0 -1.621626 1.454877 -0.056562
3 16 0 1.621629 -1.200280 0.669798
4 16 0 1.621741 1.199701 -0.988548
5 6 0 -3.156073 0.680974 -0.117544
6 6 0 -3.156127 -0.681041 -0.201093
7 6 0 -0.728559 -0.000133 -0.159310
8 6 0 0.728559 -0.000195 -0.159298
9 6 0 3.156075 -0.565180 0.223371
10 6 0 3.156126 0.564631 -0.541869
11 6 0 4.428973 -1.213796 0.678933
12 6 0 4.429085 1.213259 -0.997243
13 6 0 5.672390 -0.554053 0.223856
14 6 0 5.672441 0.553496 -0.542027
15 8 0 4.396740 -2.212626 1.374948
16 8 0 4.396947 2.212068 -1.693292
17 1 0 6.594302 -1.023862 0.549097
18 1 0 6.594397 1.023291 -0.867166
19 6 0 -4.428970 1.471169 -0.055626
20 6 0 -4.429088 -1.471142 -0.262882
21 6 0 -5.672388 0.671648 -0.111461
22 6 0 -5.672442 -0.671531 -0.206898
23 8 0 -4.396735 2.685202 0.035066
24 8 0 -4.396952 -2.685178 -0.353566
25 1 0 -6.594300 1.241595 -0.070653
26 1 0 -6.594400 -1.241411 -0.247602
------
Atomic coordinates and total energy for the optimized molecular structures of localized Q–-TTF-Q anions in gas and solvent phase.
Localized Q–-TTF-Q in gas phase; E (BHHLYP) = -2429.0567308 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.629892 -1.491418 0.468675
2 16 0 -1.629892 1.491418 0.468674
3 16 0 1.620232 -1.489119 0.241739
4 16 0 1.620232 1.489119 0.241739
5 6 0 -3.109708 0.673972 0.055380
6 6 0 -3.109708 -0.673972 0.055380
7 6 0 -0.660431 0.000000 0.402192
8 6 0 0.676445 0.000000 0.301720
9 6 0 3.155358 -0.680677 -0.044993
10 6 0 3.155358 0.680677 -0.044993
11 6 0 4.346597 -1.464386 -0.242916
12 6 0 4.346597 1.464386 -0.242916
13 6 0 5.538559 -0.680720 -0.449028
14 6 0 5.538559 0.680720 -0.449028
15 8 0 4.325513 -2.714571 -0.229807
16 8 0 4.325513 2.714571 -0.229808
17 1 0 6.450193 -1.236179 -0.604458
18 1 0 6.450194 1.236178 -0.604458
19 6 0 -4.335512 1.443356 -0.209271
20 6 0 -4.335512 -1.443356 -0.209271
21 6 0 -5.562221 0.664261 -0.511290
22 6 0 -5.562221 -0.664261 -0.511289
23 8 0 -4.364531 2.652842 -0.175896
24 8 0 -4.364531 -2.652842 -0.175895
25 1 0 -6.442595 1.249214 -0.720496
26 1 0 -6.442595 -1.249214 -0.720496
------
Localized Q–-TTF-Q in gas phase; E (M06-2X) = -2429.1479262 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.615594 -1.496883 0.296853
2 16 0 -1.615594 1.496883 0.296853
3 16 0 1.628784 -1.497643 0.529747
4 16 0 1.628784 1.497643 0.529747
5 6 0 -3.143371 0.683528 -0.030598
6 6 0 -3.143371 -0.683528 -0.030598
7 6 0 -0.678542 0.000000 0.360766
8 6 0 0.665184 0.000000 0.467166
9 6 0 3.097904 -0.677789 0.070017
10 6 0 3.097904 0.677789 0.070017
11 6 0 4.323812 -1.451388 -0.217096
12 6 0 4.323812 1.451388 -0.217096
13 6 0 5.551294 -0.667856 -0.548777
14 6 0 5.551294 0.667856 -0.548777
15 8 0 4.352941 -2.667591 -0.176955
16 8 0 4.352941 2.667591 -0.176955
17 1 0 6.432394 -1.259416 -0.778012
18 1 0 6.432394 1.259416 -0.778012
19 6 0 -4.336412 1.474771 -0.251876
20 6 0 -4.336412 -1.474771 -0.251876
21 6 0 -5.529883 0.684198 -0.484349
22 6 0 -5.529883 -0.684198 -0.484349
23 8 0 -4.311493 2.730091 -0.234294
24 8 0 -4.311493 -2.730091 -0.234294
25 1 0 -6.443698 1.246015 -0.659032
26 1 0 -6.443698 -1.246015 -0.659032
------
Localized Q–-TTF-Q in gas phase; E (CAM-B3LYP) = -2429.1908394 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.632764 -1.497085 0.459041
2 16 0 -1.632764 1.497085 0.459041
3 16 0 1.623274 -1.495065 0.235226
4 16 0 1.623274 1.495065 0.235226
5 6 0 -3.116516 0.677259 0.050211
6 6 0 -3.116516 -0.677259 0.050211
7 6 0 -0.662884 0.000000 0.394353
8 6 0 0.679901 0.000000 0.294822
9 6 0 3.161768 -0.683088 -0.047620
10 6 0 3.161768 0.683088 -0.047620
11 6 0 4.358068 -1.469584 -0.241387
12 6 0 4.358068 1.469584 -0.241387
13 6 0 5.555222 -0.683242 -0.444272
14 6 0 5.555222 0.683242 -0.444272
15 8 0 4.335556 -2.728188 -0.227290
16 8 0 4.335556 2.728188 -0.227290
17 1 0 6.472711 -1.244462 -0.597156
18 1 0 6.472711 1.244462 -0.597156
19 6 0 -4.346299 1.448172 -0.208811
20 6 0 -4.346299 -1.448172 -0.208811
21 6 0 -5.578557 0.666916 -0.506189
22 6 0 -5.578557 -0.666916 -0.506189
23 8 0 -4.375553 2.667483 -0.174387
24 8 0 -4.375553 -2.667483 -0.174387
25 1 0 -6.465417 1.257260 -0.712360
26 1 0 -6.465417 -1.257260 -0.712360
------
Localized Q–-TTF-Q in gas phase; E (ωB97X) = -2429.3146882 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.610638 -1.470789 -0.159298
2 16 0 -1.610638 1.470789 -0.159298
3 16 0 1.614351 -1.467818 -0.159222
4 16 0 1.614351 1.467818 -0.159222
5 6 0 -3.167739 0.684957 -0.159334
6 6 0 -3.167739 -0.684957 -0.159334
7 6 0 -0.698602 0.000000 -0.159276
8 6 0 0.700285 0.000000 -0.159243
9 6 0 3.164442 -0.691926 -0.159190
10 6 0 3.164442 0.691926 -0.159190
11 6 0 4.376698 -1.479095 -0.159163
12 6 0 4.376698 1.479095 -0.159163
13 6 0 5.591836 -0.681577 -0.159142
14 6 0 5.591836 0.681577 -0.159142
15 8 0 4.352492 -2.731840 -0.159168
16 8 0 4.352492 2.731840 -0.159168
17 1 0 6.524048 -1.241418 -0.159126
18 1 0 6.524048 1.241418 -0.159126
19 6 0 -4.381921 1.477797 -0.159363
20 6 0 -4.381921 -1.477797 -0.159363
21 6 0 -5.592523 0.684181 -0.159384
22 6 0 -5.592523 -0.684181 -0.159384
23 8 0 -4.346120 2.731428 -0.159356
24 8 0 -4.346120 -2.731428 -0.159356
25 1 0 -6.525768 1.242290 -0.159400
26 1 0 -6.525768 -1.242290 -0.159400
------
Localized Q–-TTF-Q in gas phase; E (ωB97XD) = -2429.2421883 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.616615 -1.494622 0.295846
2 16 0 -1.616615 1.494622 0.295846
3 16 0 1.637099 -1.494553 0.557649
4 16 0 1.637099 1.494553 0.557649
5 6 0 -3.147145 0.684065 -0.030290
6 6 0 -3.147145 -0.684065 -0.030290
7 6 0 -0.676318 0.000000 0.368592
8 6 0 0.667256 0.000000 0.488298
9 6 0 3.105412 -0.678319 0.086808
10 6 0 3.105412 0.678319 0.086808
11 6 0 4.326809 -1.451913 -0.214592
12 6 0 4.326809 1.451913 -0.214592
13 6 0 5.547069 -0.667778 -0.562789
14 6 0 5.547069 0.667778 -0.562789
15 8 0 4.359895 -2.670273 -0.173990
16 8 0 4.359895 2.670273 -0.173990
17 1 0 6.426954 -1.255576 -0.804467
18 1 0 6.426954 1.255576 -0.804467
19 6 0 -4.339361 1.473840 -0.255149
20 6 0 -4.339361 -1.473840 -0.255149
21 6 0 -5.531133 0.684083 -0.490369
22 6 0 -5.531133 -0.684083 -0.490369
23 8 0 -4.318415 2.730728 -0.239492
24 8 0 -4.318415 -2.730728 -0.239492
25 1 0 -6.446038 1.243160 -0.668015
26 1 0 -6.446038 -1.243160 -0.668015
------
Localized Q–-TTF-Q in DMSO; E (B3LYP) = -2429.6845859 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.639441 -1.504670 0.449820
2 16 0 -1.639441 1.504670 0.449820
3 16 0 1.645391 -1.502993 0.374055
4 16 0 1.645391 1.502993 0.374055
5 6 0 -3.132416 0.679663 0.041386
6 6 0 -3.132416 -0.679663 0.041386
7 6 0 -0.666740 0.000000 0.429709
8 6 0 0.684832 0.000000 0.394509
9 6 0 3.173002 -0.687622 0.003937
10 6 0 3.173002 0.687622 0.003937
11 6 0 4.367646 -1.467462 -0.241206
12 6 0 4.367646 1.467462 -0.241206
13 6 0 5.560521 -0.686523 -0.498989
14 6 0 5.560521 0.686523 -0.498989
15 8 0 4.350852 -2.739202 -0.222541
16 8 0 4.350852 2.739202 -0.222541
17 1 0 6.474525 -1.241575 -0.693643
18 1 0 6.474525 1.241575 -0.693643
19 6 0 -4.362001 1.452713 -0.230851
20 6 0 -4.362001 -1.452713 -0.230851
21 6 0 -5.592618 0.671542 -0.523064
22 6 0 -5.592618 -0.671542 -0.523064
23 8 0 -4.369004 2.682767 -0.210082
24 8 0 -4.369003 -2.682767 -0.210082
25 1 0 -6.485503 1.252204 -0.731336
26 1 0 -6.485503 -1.252204 -0.731336
------
Localized Q–-TTF-Q in DMSO; E (PBE0) = -2428.1580445 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.625502 -1.492889 0.509823
2 16 0 -1.625502 1.492889 0.509823
3 16 0 1.630920 -1.491547 0.428543
4 16 0 1.630920 1.491547 0.428543
5 6 0 -3.096016 0.677868 0.057934
6 6 0 -3.096016 -0.677868 0.057934
7 6 0 -0.666574 0.000000 0.490778
8 6 0 0.683555 0.000000 0.451920
9 6 0 3.137249 -0.685902 0.020505
10 6 0 3.137249 0.685902 0.020505
11 6 0 4.321440 -1.465463 -0.249597
12 6 0 4.321440 1.465463 -0.249597
13 6 0 5.503427 -0.684935 -0.533202
14 6 0 5.503427 0.684935 -0.533202
15 8 0 4.301755 -2.729807 -0.228747
16 8 0 4.301755 2.729807 -0.228747
17 1 0 6.413798 -1.239227 -0.748350
18 1 0 6.413798 1.239227 -0.748350
19 6 0 -4.315724 1.449012 -0.238784
20 6 0 -4.315724 -1.449012 -0.238784
21 6 0 -5.535048 0.670006 -0.558764
22 6 0 -5.535048 -0.670006 -0.558764
23 8 0 -4.321321 2.672775 -0.213503
24 8 0 -4.321321 -2.672775 -0.213502
25 1 0 -6.423470 1.250640 -0.787613
26 1 0 -6.423470 -1.250640 -0.787613
------
Localized Q–-TTF-Q in DMSO; E (BHHLYP) = -2429.1357982 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.621605 -1.492820 0.402193
2 16 0 -1.621605 1.492820 0.402193
3 16 0 1.633211 -1.490307 0.326252
4 16 0 1.633211 1.490307 0.326252
5 6 0 -3.112483 0.670354 0.032162
6 6 0 -3.112483 -0.670354 0.032162
7 6 0 -0.657818 0.000000 0.381234
8 6 0 0.679236 0.000000 0.346755
9 6 0 3.156732 -0.680743 -0.007067
10 6 0 3.156732 0.680743 -0.007067
11 6 0 4.346296 -1.454795 -0.233906
12 6 0 4.346296 1.454795 -0.233906
13 6 0 5.535444 -0.680536 -0.471281
14 6 0 5.535444 0.680536 -0.471281
15 8 0 4.326712 -2.711440 -0.217941
16 8 0 4.326712 2.711440 -0.217941
17 1 0 6.445292 -1.230986 -0.650797
18 1 0 6.445292 1.230986 -0.650797
19 6 0 -4.342978 1.441108 -0.222318
20 6 0 -4.342978 -1.441108 -0.222318
21 6 0 -5.572401 0.664876 -0.497904
22 6 0 -5.572401 -0.664876 -0.497904
23 8 0 -4.344746 2.652428 -0.200770
24 8 0 -4.344746 -2.652428 -0.200770
25 1 0 -6.460182 1.242256 -0.693022
26 1 0 -6.460182 -1.242256 -0.693022
------
Localized Q–-TTF-Q in DMSO; E (M06-2X) = -2429.2250608 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.629877 -1.498361 0.367095
2 16 0 -1.629877 1.498361 0.367095
3 16 0 1.618166 -1.500331 0.443250
4 16 0 1.618166 1.500331 0.443250
5 6 0 -3.147680 0.683817 0.002737
6 6 0 -3.147680 -0.683817 0.002737
7 6 0 -0.683067 0.000000 0.389149
8 6 0 0.661406 0.000000 0.424743
9 6 0 3.102640 -0.674162 0.040214
10 6 0 3.102640 0.674162 0.040214
11 6 0 4.335802 -1.449335 -0.228914
12 6 0 4.335802 1.449335 -0.228914
13 6 0 5.569065 -0.668499 -0.522535
14 6 0 5.569065 0.668499 -0.522535
15 8 0 4.335770 -2.667053 -0.203036
16 8 0 4.335770 2.667053 -0.203036
17 1 0 6.459949 -1.252090 -0.730293
18 1 0 6.459949 1.252090 -0.730293
19 6 0 -4.339892 1.464749 -0.240206
20 6 0 -4.339892 -1.464749 -0.240206
21 6 0 -5.531835 0.684106 -0.496205
22 6 0 -5.531835 -0.684106 -0.496205
23 8 0 -4.316366 2.726600 -0.220286
24 8 0 -4.316366 -2.726600 -0.220286
25 1 0 -6.444911 1.240534 -0.689172
26 1 0 -6.444911 -1.240534 -0.689172
------
Localized Q–-TTF-Q in DMSO; E (CAM-B3LYP) = -2429.2689883 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.624355 -1.498621 0.384112
2 16 0 -1.624355 1.498621 0.384112
3 16 0 1.635771 -1.496359 0.309914
4 16 0 1.635771 1.496359 0.309914
5 6 0 -3.120470 0.673584 0.025230
6 6 0 -3.120470 -0.673584 0.025230
7 6 0 -0.660644 0.000000 0.364527
8 6 0 0.682257 0.000000 0.330782
9 6 0 3.164140 -0.683226 -0.012664
10 6 0 3.164140 0.683226 -0.012664
11 6 0 4.359637 -1.459445 -0.231332
12 6 0 4.359637 1.459445 -0.231332
13 6 0 5.554867 -0.683009 -0.461380
14 6 0 5.554867 0.683009 -0.461380
15 8 0 4.339056 -2.724882 -0.214650
16 8 0 4.339056 2.724882 -0.214650
17 1 0 6.471454 -1.238833 -0.635432
18 1 0 6.471454 1.238833 -0.635432
19 6 0 -4.355796 1.445759 -0.219860
20 6 0 -4.355796 -1.445759 -0.219860
21 6 0 -5.591087 0.667566 -0.487402
22 6 0 -5.591087 -0.667566 -0.487402
23 8 0 -4.357837 2.666849 -0.197454
24 8 0 -4.357837 -2.666849 -0.197454
25 1 0 -6.486188 1.249731 -0.677143
26 1 0 -6.486188 -1.249731 -0.677143
------
Localized Q–-TTF-Q in DMSO; E (ωB97X) = -2429.3986021 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.617743 -1.496096 0.377231
2 16 0 -1.617743 1.496096 0.377231
3 16 0 1.630919 -1.493875 0.299183
4 16 0 1.630919 1.493875 0.299183
5 6 0 -3.113789 0.672829 0.025058
6 6 0 -3.113789 -0.672829 0.025058
7 6 0 -0.660361 0.000000 0.356420
8 6 0 0.682734 0.000000 0.321118
9 6 0 3.158611 -0.683330 -0.014751
10 6 0 3.158611 0.683330 -0.014751
11 6 0 4.356265 -1.462086 -0.229894
12 6 0 4.356265 1.462086 -0.229894
13 6 0 5.553933 -0.683263 -0.456474
14 6 0 5.553933 0.683263 -0.456474
15 8 0 4.334796 -2.726126 -0.213552
16 8 0 4.334796 2.726126 -0.213552
17 1 0 6.472552 -1.239603 -0.627986
18 1 0 6.472552 1.239603 -0.627986
19 6 0 -4.353444 1.449053 -0.217273
20 6 0 -4.353444 -1.449053 -0.217273
21 6 0 -5.591723 0.667774 -0.484550
22 6 0 -5.591723 -0.667774 -0.484550
23 8 0 -4.353274 2.668390 -0.192501
24 8 0 -4.353274 -2.668390 -0.192501
25 1 0 -6.488288 1.250293 -0.673667
26 1 0 -6.488288 -1.250293 -0.673667
------
Localized Q–-TTF-Q in DMSO; E (ωB97XD) = -2429.3201482 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.633421 -1.496068 0.375399
2 16 0 -1.633421 1.496068 0.375399
3 16 0 1.625555 -1.497488 0.464003
4 16 0 1.625555 1.497488 0.464003
5 6 0 -3.152391 0.684256 0.007205
6 6 0 -3.152391 -0.684256 0.007205
7 6 0 -0.681899 0.000000 0.401477
8 6 0 0.662954 0.000000 0.442460
9 6 0 3.109566 -0.674634 0.051318
10 6 0 3.109566 0.674634 0.051318
11 6 0 4.339023 -1.449603 -0.228999
12 6 0 4.339023 1.449603 -0.228999
13 6 0 5.566819 -0.668442 -0.533464
14 6 0 5.566819 0.668442 -0.533464
15 8 0 4.342522 -2.669857 -0.204285
16 8 0 4.342522 2.669857 -0.204285
17 1 0 6.457589 -1.248131 -0.750058
18 1 0 6.457589 1.248131 -0.750058
19 6 0 -4.343126 1.463690 -0.242351
20 6 0 -4.343126 -1.463690 -0.242351
21 6 0 -5.532607 0.683852 -0.504372
22 6 0 -5.532607 -0.683852 -0.504372
23 8 0 -4.323977 2.727131 -0.224041
24 8 0 -4.323977 -2.727131 -0.224041
25 1 0 -6.446078 1.237537 -0.702729
26 1 0 -6.446078 -1.237537 -0.702729
------
Atomic coordinates and total energy for the optimized molecular structures of delocalized (Q-TTF-Q)– anions in gas and solvent phase.
Delocalized Q–-TTF-Q in gas phase; E (B3LYP) = -2429.617657 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.640406 -1.506680 0.270490
2 16 0 -1.640406 1.506680 0.270490
3 16 0 1.640406 -1.506680 0.270490
4 16 0 1.640406 1.506680 0.270490
5 6 0 -3.169614 0.684791 -0.025037
6 6 0 -3.169614 -0.684791 -0.025037
7 6 0 -0.675843 0.000000 0.264333
8 6 0 0.675843 0.000000 0.264333
9 6 0 3.169614 -0.684791 -0.025037
10 6 0 3.169614 0.684791 -0.025037
11 6 0 4.392908 -1.466362 -0.216436
12 6 0 4.392908 1.466362 -0.216436
13 6 0 5.616939 -0.678681 -0.423378
14 6 0 5.616939 0.678681 -0.423378
15 8 0 4.397455 -2.712245 -0.198870
16 8 0 4.397455 2.712245 -0.198870
17 1 0 6.526735 -1.253134 -0.574139
18 1 0 6.526735 1.253134 -0.574139
19 6 0 -4.392908 1.466362 -0.216436
20 6 0 -4.392908 -1.466362 -0.216436
21 6 0 -5.616939 0.678681 -0.423378
22 6 0 -5.616939 -0.678681 -0.423378
23 8 0 -4.397455 2.712245 -0.198870
24 8 0 -4.397455 -2.712245 -0.198870
25 1 0 -6.526735 1.253134 -0.574139
26 1 0 -6.526735 -1.253134 -0.574139
------
Delocalized Q–-TTF-Q in gas phase; E (PBE0) = -2428.0889111 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.626262 -1.494409 0.365712
2 16 0 -1.626262 1.494409 0.365712
3 16 0 1.626262 -1.494409 0.365712
4 16 0 1.626262 1.494409 0.365712
5 6 0 -3.130941 0.683249 0.004170
6 6 0 -3.130941 -0.683249 0.004170
7 6 0 -0.675071 0.000000 0.361573
8 6 0 0.675071 0.000000 0.361573
9 6 0 3.130941 -0.683249 0.004170
10 6 0 3.130941 0.683249 0.004170
11 6 0 4.341786 -1.463368 -0.229096
12 6 0 4.341786 1.463368 -0.229096
13 6 0 5.552633 -0.676976 -0.482400
14 6 0 5.552633 0.676976 -0.482400
15 8 0 4.346162 -2.702902 -0.206716
16 8 0 4.346162 2.702902 -0.206716
17 1 0 6.456363 -1.251504 -0.667659
18 1 0 6.456363 1.251504 -0.667659
19 6 0 -4.341786 1.463368 -0.229096
20 6 0 -4.341786 -1.463368 -0.229096
21 6 0 -5.552633 0.676976 -0.482400
22 6 0 -5.552633 -0.676976 -0.482400
23 8 0 -4.346162 2.702902 -0.206716
24 8 0 -4.346162 -2.702902 -0.206716
25 1 0 -6.456363 1.251504 -0.667659
26 1 0 -6.456363 -1.251504 -0.667659
------
Delocalized Q–-TTF-Q in gas phase; E (BHHLYP) = -2429.051912 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.624280 -1.494048 0.233258
2 16 0 -1.624280 1.494048 0.233258
3 16 0 1.624280 -1.494048 0.233258
4 16 0 1.624280 1.494048 0.233258
5 6 0 -3.146220 0.677655 -0.032920
6 6 0 -3.146220 -0.677655 -0.032920
7 6 0 -0.668496 0.000000 0.229043
8 6 0 0.668496 0.000000 0.229043
9 6 0 3.146220 -0.677655 -0.032920
10 6 0 3.146220 0.677655 -0.032920
11 6 0 4.364254 -1.455005 -0.210578
12 6 0 4.364254 1.455005 -0.210578
13 6 0 5.585585 -0.671999 -0.402263
14 6 0 5.585585 0.671999 -0.402263
15 8 0 4.367912 -2.683639 -0.195478
16 8 0 4.367912 2.683639 -0.195478
17 1 0 6.489612 -1.242218 -0.541744
18 1 0 6.489612 1.242218 -0.541744
19 6 0 -4.364254 1.455005 -0.210578
20 6 0 -4.364254 -1.455005 -0.210578
21 6 0 -5.585585 0.671999 -0.402263
22 6 0 -5.585585 -0.671999 -0.402263
23 8 0 -4.367912 2.683639 -0.195478
24 8 0 -4.367912 -2.683639 -0.195478
25 1 0 -6.489612 1.242218 -0.541744
26 1 0 -6.489612 -1.242218 -0.541744
------
Delocalized Q–-TTF-Q in gas phase; E (M06-2X) = -2429.1439249 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.621386 -1.501003 0.321685
2 16 0 -1.621386 1.501003 0.321685
3 16 0 1.621386 -1.501003 0.321685
4 16 0 1.621386 1.501003 0.321685
5 6 0 -3.133171 0.681000 -0.007486
6 6 0 -3.133171 -0.681000 -0.007486
7 6 0 -0.672120 0.000000 0.319447
8 6 0 0.672120 0.000000 0.319447
9 6 0 3.133171 -0.681000 -0.007486
10 6 0 3.133171 0.681000 -0.007486
11 6 0 4.350502 -1.464120 -0.222858
12 6 0 4.350502 1.464120 -0.222858
13 6 0 5.571664 -0.675505 -0.456883
14 6 0 5.571664 0.675505 -0.456883
15 8 0 4.352386 -2.698877 -0.202537
16 8 0 4.352386 2.698877 -0.202537
17 1 0 6.476212 -1.252104 -0.626847
18 1 0 6.476212 1.252104 -0.626847
19 6 0 -4.350502 1.464120 -0.222858
20 6 0 -4.350502 -1.464120 -0.222858
21 6 0 -5.571664 0.675505 -0.456883
22 6 0 -5.571664 -0.675505 -0.456883
23 8 0 -4.352386 2.698877 -0.202537
24 8 0 -4.352386 -2.698877 -0.202537
25 1 0 -6.476212 1.252104 -0.626847
26 1 0 -6.476212 -1.252104 -0.626847
------
Delocalized Q–-TTF-Q in gas phase; E (CAM-B3LYP) = -2429.1342938 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.625923 -1.502339 -0.103610
2 16 0 -1.625923 1.502339 -0.103610
3 16 0 1.625923 -1.502339 -0.103610
4 16 0 1.625923 1.502339 -0.103610
5 6 0 -3.171048 0.678684 -0.141649
6 6 0 -3.171048 -0.678684 -0.141649
7 6 0 -0.670217 0.000000 -0.103992
8 6 0 0.670217 0.000000 -0.103992
9 6 0 3.171048 -0.678684 -0.141649
10 6 0 3.171048 0.678684 -0.141649
11 6 0 4.401863 -1.462074 -0.166573
12 6 0 4.401863 1.462074 -0.166573
13 6 0 5.640362 -0.673885 -0.193823
14 6 0 5.640362 0.673885 -0.193823
15 8 0 4.398002 -2.697181 -0.163984
16 8 0 4.398002 2.697181 -0.163984
17 1 0 6.559999 -1.250045 -0.213568
18 1 0 6.559999 1.250045 -0.213568
19 6 0 -4.401863 1.462074 -0.166573
20 6 0 -4.401863 -1.462074 -0.166573
21 6 0 -5.640362 0.673885 -0.193823
22 6 0 -5.640362 -0.673885 -0.193823
23 8 0 -4.398002 2.697181 -0.163984
24 8 0 -4.398002 -2.697181 -0.163984
25 1 0 -6.559999 1.250045 -0.213568
26 1 0 -6.559999 -1.250045 -0.213568
------
Delocalized Q–-TTF-Q in gas phase; E (ωB97X) = -2429.3038194 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.620312 -1.497016 0.238222
2 16 0 -1.620312 1.497016 0.238222
3 16 0 1.620312 -1.497016 0.238222
4 16 0 1.620312 1.497016 0.238222
5 6 0 -3.142455 0.680975 -0.029930
6 6 0 -3.142455 -0.680975 -0.029930
7 6 0 -0.671361 0.000000 0.236187
8 6 0 0.671361 0.000000 0.236187
9 6 0 3.142455 -0.680975 -0.029930
10 6 0 3.142455 0.680975 -0.029930
11 6 0 4.364333 -1.462841 -0.210559
12 6 0 4.364333 1.462841 -0.210559
13 6 0 5.592615 -0.674408 -0.406596
14 6 0 5.592615 0.674408 -0.406596
15 8 0 4.368941 -2.699750 -0.195003
16 8 0 4.368941 2.699750 -0.195003
17 1 0 6.503140 -1.250787 -0.549429
18 1 0 6.503140 1.250787 -0.549429
19 6 0 -4.364333 1.462841 -0.210559
20 6 0 -4.364333 -1.462841 -0.210559
21 6 0 -5.592615 0.674408 -0.406596
22 6 0 -5.592615 -0.674408 -0.406596
23 8 0 -4.368941 2.699750 -0.195003
24 8 0 -4.368941 -2.699750 -0.195003
25 1 0 -6.503140 1.250787 -0.549429
26 1 0 -6.503140 -1.250787 -0.549429
------
Delocalized Q–-TTF-Q in gas phase; E (ωB97XD) = -2429.2318546 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.626407 -1.498021 0.393593
2 16 0 -1.626407 1.498021 0.393593
3 16 0 1.626407 -1.498021 0.393593
4 16 0 1.626407 1.498021 0.393593
5 6 0 -3.130718 0.682079 0.020354
6 6 0 -3.130718 -0.682079 0.020354
7 6 0 -0.672273 0.000000 0.394838
8 6 0 0.672273 0.000000 0.394838
9 6 0 3.130718 -0.682079 0.020354
10 6 0 3.130718 0.682079 0.020354
11 6 0 4.339066 -1.463705 -0.231010
12 6 0 4.339066 1.463705 -0.231010
13 6 0 5.550962 -0.675065 -0.503003
14 6 0 5.550962 0.675065 -0.503003
15 8 0 4.347108 -2.700878 -0.210630
16 8 0 4.347108 2.700878 -0.210630
17 1 0 6.451399 -1.248577 -0.701926
18 1 0 6.451399 1.248577 -0.701926
19 6 0 -4.339066 1.463705 -0.231010
20 6 0 -4.339066 -1.463705 -0.231010
21 6 0 -5.550962 0.675065 -0.503003
22 6 0 -5.550962 -0.675065 -0.503003
23 8 0 -4.347108 2.700878 -0.210630
24 8 0 -4.347108 -2.700878 -0.210630
25 1 0 -6.451399 1.248577 -0.701926
26 1 0 -6.451399 -1.248577 -0.701926
------
Delocalized Q–-TTF-Q in DMSO; E (B3LYP) = -2429.617657au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.641590 -1.503260 0.465845
2 16 0 -1.641590 1.503260 0.465845
3 16 0 1.641590 -1.503260 0.465845
4 16 0 1.641590 1.503260 0.465845
5 6 0 -3.142746 0.684213 0.041138
6 6 0 -3.142746 -0.684213 0.041138
7 6 0 -0.675508 0.000000 0.468482
8 6 0 0.675508 0.000000 0.468482
9 6 0 3.142746 -0.684213 0.041138
10 6 0 3.142746 0.684213 0.041138
11 6 0 4.347426 -1.460734 -0.243938
12 6 0 4.347426 1.460734 -0.243938
13 6 0 5.553491 -0.678518 -0.542268
14 6 0 5.553491 0.678518 -0.542268
15 8 0 4.344901 -2.710786 -0.227158
16 8 0 4.344901 2.710786 -0.227158
17 1 0 6.452515 -1.246136 -0.763063
18 1 0 6.452515 1.246136 -0.763063
19 6 0 -4.347426 1.460734 -0.243938
20 6 0 -4.347426 -1.460734 -0.243938
21 6 0 -5.553491 0.678518 -0.542268
22 6 0 -5.553491 -0.678518 -0.542268
23 8 0 -4.344901 2.710786 -0.227158
24 8 0 -4.344901 -2.710786 -0.227158
25 1 0 -6.452515 1.246136 -0.763063
26 1 0 -6.452515 -1.246136 -0.763063
------
Delocalized Q–-TTF-Q in DMSO; E (PBE0) = -2428.0889111 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627093 -1.491773 0.522088
2 16 0 -1.627093 1.491773 0.522088
3 16 0 1.627093 -1.491773 0.522088
4 16 0 1.627093 1.491773 0.522088
5 6 0 -3.105551 0.682670 0.057761
6 6 0 -3.105551 -0.682670 0.057761
7 6 0 -0.674737 0.000000 0.527603
8 6 0 0.674737 0.000000 0.527603
9 6 0 3.105551 -0.682670 0.057761
10 6 0 3.105551 0.682670 0.057761
11 6 0 4.299289 -1.458037 -0.251525
12 6 0 4.299289 1.458037 -0.251525
13 6 0 5.493866 -0.676861 -0.577264
14 6 0 5.493866 0.676861 -0.577264
15 8 0 4.295585 -2.701269 -0.230920
16 8 0 4.295585 2.701269 -0.230920
17 1 0 6.388168 -1.244208 -0.819143
18 1 0 6.388168 1.244208 -0.819143
19 6 0 -4.299289 1.458037 -0.251525
20 6 0 -4.299289 -1.458037 -0.251525
21 6 0 -5.493866 0.676861 -0.577264
22 6 0 -5.493866 -0.676861 -0.577264
23 8 0 -4.295585 2.701269 -0.230920
24 8 0 -4.295585 -2.701269 -0.230920
25 1 0 -6.388168 1.244208 -0.819143
26 1 0 -6.388168 -1.244208 -0.819143
------
Delocalized Q–-TTF-Q in DMSO; E (BHHLYP) = -2429.051912 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.626288 -1.490393 0.453248
2 16 0 -1.626288 1.490393 0.453248
3 16 0 1.626288 -1.490393 0.453248
4 16 0 1.626288 1.490393 0.453248
5 6 0 -3.118448 0.677069 0.042547
6 6 0 -3.118448 -0.677069 0.042547
7 6 0 -0.668148 0.000000 0.457470
8 6 0 0.668148 0.000000 0.457470
9 6 0 3.118448 -0.677069 0.042547
10 6 0 3.118448 0.677069 0.042547
11 6 0 4.316006 -1.449768 -0.240938
12 6 0 4.316006 1.449768 -0.240938
13 6 0 5.517431 -0.671813 -0.537326
14 6 0 5.517431 0.671813 -0.537326
15 8 0 4.311983 -2.682372 -0.225396
16 8 0 4.311983 2.682372 -0.225396
17 1 0 6.409169 -1.235610 -0.756074
18 1 0 6.409169 1.235610 -0.756074
19 6 0 -4.316006 1.449768 -0.240938
20 6 0 -4.316006 -1.449768 -0.240938
21 6 0 -5.517431 0.671813 -0.537326
22 6 0 -5.517431 -0.671813 -0.537326
23 8 0 -4.311983 2.682372 -0.225396
24 8 0 -4.311983 -2.682372 -0.225396
25 1 0 -6.409169 1.235610 -0.756074
26 1 0 -6.409169 -1.235610 -0.756074
------
Delocalized Q–-TTF-Q in DMSO; E (M06-2X) = -2429.1439249 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.623280 -1.497898 0.510438
2 16 0 -1.623280 1.497898 0.510438
3 16 0 1.623280 -1.497898 0.510438
4 16 0 1.623280 1.497898 0.510438
5 6 0 -3.105495 0.680474 0.058012
6 6 0 -3.105495 -0.680474 0.058012
7 6 0 -0.671895 0.000000 0.518421
8 6 0 0.671895 0.000000 0.518421
9 6 0 3.105495 -0.680474 0.058012
10 6 0 3.105495 0.680474 0.058012
11 6 0 4.302934 -1.458831 -0.249212
12 6 0 4.302934 1.458831 -0.249212
13 6 0 5.504714 -0.675387 -0.572628
14 6 0 5.504714 0.675387 -0.572628
15 8 0 4.296585 -2.697313 -0.229688
16 8 0 4.296585 2.697313 -0.229688
17 1 0 6.397485 -1.245163 -0.811336
18 1 0 6.397485 1.245163 -0.811336
19 6 0 -4.302934 1.458831 -0.249212
20 6 0 -4.302934 -1.458831 -0.249212
21 6 0 -5.504714 0.675387 -0.572628
22 6 0 -5.504714 -0.675387 -0.572628
23 8 0 -4.296585 2.697313 -0.229688
24 8 0 -4.296585 -2.697313 -0.229688
25 1 0 -6.397485 1.245163 -0.811336
26 1 0 -6.397485 -1.245163 -0.811336
------
Delocalized Q–-TTF-Q in DMSO; E (CAM-B3LYP) = -2429.1851965 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627267 -1.499206 0.279093
2 16 0 -1.627267 1.499206 0.279093
3 16 0 1.627267 -1.499206 0.279093
4 16 0 1.627267 1.499206 0.279093
5 6 0 -3.146919 0.678041 -0.017209
6 6 0 -3.146919 -0.678041 -0.017209
7 6 0 -0.670016 0.000000 0.283943
8 6 0 0.670016 0.000000 0.283943
9 6 0 3.146919 -0.678041 -0.017209
10 6 0 3.146919 0.678041 -0.017209
11 6 0 4.361083 -1.458113 -0.217344
12 6 0 4.361083 1.458113 -0.217344
13 6 0 5.582203 -0.673879 -0.431915
14 6 0 5.582203 0.673879 -0.431915
15 8 0 4.349395 -2.695715 -0.200271
16 8 0 4.349395 2.695715 -0.200271
17 1 0 6.491905 -1.243615 -0.589527
18 1 0 6.491905 1.243615 -0.589527
19 6 0 -4.361083 1.458113 -0.217344
20 6 0 -4.361083 -1.458113 -0.217344
21 6 0 -5.582203 0.673879 -0.431915
22 6 0 -5.582203 -0.673879 -0.431915
23 8 0 -4.349395 2.695715 -0.200271
24 8 0 -4.349395 -2.695715 -0.200271
25 1 0 -6.491905 1.243615 -0.589527
26 1 0 -6.491905 -1.243615 -0.589527
------
Delocalized Q–-TTF-Q in DMSO; E (ωB97X) = -2429.3691768 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.623132 -1.492924 0.507530
2 16 0 -1.623132 1.492924 0.507530
3 16 0 1.623132 -1.492924 0.507530
4 16 0 1.623132 1.492924 0.507530
5 6 0 -3.106748 0.680406 0.063463
6 6 0 -3.106748 -0.680406 0.063463
7 6 0 -0.671053 0.000000 0.517892
8 6 0 0.671053 0.000000 0.517892
9 6 0 3.106748 -0.680406 0.063463
10 6 0 3.106748 0.680406 0.063463
11 6 0 4.302021 -1.457408 -0.247333
12 6 0 4.302021 1.457408 -0.247333
13 6 0 5.503664 -0.674237 -0.572966
14 6 0 5.503664 0.674237 -0.572966
15 8 0 4.298780 -2.698119 -0.230987
16 8 0 4.298780 2.698119 -0.230987
17 1 0 6.397101 -1.243718 -0.813856
18 1 0 6.397101 1.243718 -0.813856
19 6 0 -4.302021 1.457408 -0.247333
20 6 0 -4.302021 -1.457408 -0.247333
21 6 0 -5.503664 0.674237 -0.572966
22 6 0 -5.503664 -0.674237 -0.572966
23 8 0 -4.298780 2.698119 -0.230987
24 8 0 -4.298780 -2.698119 -0.230987
25 1 0 -6.397101 1.243718 -0.813856
26 1 0 -6.397101 -1.243718 -0.813856
------
Delocalized Q–-TTF-Q in DMSO; E (ωB97XD) = -2429.2970433 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628012 -1.494888 0.577102
2 16 0 -1.628012 1.494888 0.577102
3 16 0 1.628012 -1.494888 0.577102
4 16 0 1.628012 1.494888 0.577102
5 6 0 -3.100311 0.681494 0.085201
6 6 0 -3.100311 -0.681494 0.085201
7 6 0 -0.671910 0.000000 0.590224
8 6 0 0.671910 0.000000 0.590224
9 6 0 3.100311 -0.681494 0.085201
10 6 0 3.100311 0.681494 0.085201
11 6 0 4.286193 -1.458140 -0.256957
12 6 0 4.286193 1.458140 -0.256957
13 6 0 5.476569 -0.674941 -0.615386
14 6 0 5.476569 0.674941 -0.615386
15 8 0 4.285509 -2.699182 -0.239270
16 8 0 4.285509 2.699182 -0.239270
17 1 0 6.363323 -1.241676 -0.881005
18 1 0 6.363323 1.241676 -0.881005
19 6 0 -4.286193 1.458140 -0.256957
20 6 0 -4.286193 -1.458140 -0.256957
21 6 0 -5.476569 0.674941 -0.615386
22 6 0 -5.476569 -0.674941 -0.615386
23 8 0 -4.285509 2.699182 -0.239270
24 8 0 -4.285509 -2.699182 -0.239270
25 1 0 -6.363323 1.241676 -0.881005
26 1 0 -6.363323 -1.241676 -0.881005
------
Atomic coordinates and total energy for the optimized molecular structures ofthe Q-TTF-Q dianion in its closed-shell singlet (CS),open-shell singlet (OS) and open-shell triplet (T) states calculatedin gas and solvent phase.
CS Q-TTF-Qdianion in gas phase; E (B3LYP) = -2429.6024767 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.642766 -1.507807 -0.160179
2 16 0 -1.642766 1.507807 -0.160179
3 16 0 1.642766 -1.507807 -0.160179
4 16 0 1.642766 1.507807 -0.160179
5 6 0 -3.211481 0.690930 -0.159493
6 6 0 -3.211481 -0.690930 -0.159493
7 6 0 -0.676790 0.000000 -0.160132
8 6 0 0.676790 0.000000 -0.160132
9 6 0 3.211481 -0.690930 -0.159493
10 6 0 3.211481 0.690930 -0.159493
11 6 0 4.431456 -1.478805 -0.159121
12 6 0 4.431456 1.478805 -0.159121
13 6 0 5.652662 -0.686543 -0.158741
14 6 0 5.652662 0.686543 -0.158741
15 8 0 4.431694 -2.744868 -0.159136
16 8 0 4.431694 2.744868 -0.159136
17 1 0 6.583866 -1.249883 -0.158467
18 1 0 6.583866 1.249883 -0.158467
19 6 0 -4.431456 1.478805 -0.159121
20 6 0 -4.431456 -1.478805 -0.159121
21 6 0 -5.652662 0.686543 -0.158741
22 6 0 -5.652662 -0.686543 -0.158741
23 8 0 -4.431694 2.744868 -0.159136
24 8 0 -4.431694 -2.744868 -0.159136
25 1 0 -6.583866 1.249883 -0.158467
26 1 0 -6.583866 -1.249883 -0.158467
------
CS Q-TTF-Qdianion in gas phase; E (PBE0) = -2428.0701952 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628861 -1.494932 0.126105
2 16 0 -1.628861 1.494932 0.126105
3 16 0 1.628861 -1.494932 0.126105
4 16 0 1.628861 1.494932 0.126105
5 6 0 -3.174066 0.689506 -0.073670
6 6 0 -3.174066 -0.689506 -0.073670
7 6 0 -0.675979 0.000000 0.111807
8 6 0 0.675979 0.000000 0.111807
9 6 0 3.174066 -0.689506 -0.073670
10 6 0 3.174066 0.689506 -0.073670
11 6 0 4.382411 -1.476697 -0.196724
12 6 0 4.382411 1.476697 -0.196724
13 6 0 5.591668 -0.684647 -0.331570
14 6 0 5.591668 0.684647 -0.331570
15 8 0 4.382936 -2.735615 -0.182448
16 8 0 4.382936 2.735615 -0.182448
17 1 0 6.517643 -1.247955 -0.432799
18 1 0 6.517643 1.247955 -0.432799
19 6 0 -4.382411 1.476697 -0.196724
20 6 0 -4.382411 -1.476697 -0.196724
21 6 0 -5.591668 0.684647 -0.331570
22 6 0 -5.591668 -0.684647 -0.331570
23 8 0 -4.382936 2.735615 -0.182448
24 8 0 -4.382936 -2.735615 -0.182448
25 1 0 -6.517643 1.247955 -0.432799
26 1 0 -6.517643 -1.247955 -0.432799
------
CS Q-TTF-Qdianion in gas phase; E (BHHLYP) = -2429.0145863 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.625939 -1.494407 -0.160540
2 16 0 -1.625939 1.494407 -0.160540
3 16 0 1.625939 -1.494407 -0.160540
4 16 0 1.625939 1.494407 -0.160540
5 6 0 -3.181292 0.685339 -0.159647
6 6 0 -3.181292 -0.685339 -0.159647
7 6 0 -0.669268 0.000000 -0.160488
8 6 0 0.669268 0.000000 -0.160488
9 6 0 3.181292 -0.685339 -0.159647
10 6 0 3.181292 0.685339 -0.159647
11 6 0 4.391565 -1.468175 -0.159089
12 6 0 4.391565 1.468175 -0.159089
13 6 0 5.607281 -0.679790 -0.158499
14 6 0 5.607281 0.679790 -0.158499
15 8 0 4.394168 -2.717309 -0.159129
16 8 0 4.394168 2.717309 -0.159129
17 1 0 6.531095 -1.238383 -0.158056
18 1 0 6.531095 1.238383 -0.158056
19 6 0 -4.391565 1.468175 -0.159089
20 6 0 -4.391565 -1.468175 -0.159089
21 6 0 -5.607281 0.679790 -0.158499
22 6 0 -5.607281 -0.679790 -0.158499
23 8 0 -4.394168 2.717309 -0.159129
24 8 0 -4.394168 -2.717309 -0.159129
25 1 0 -6.531095 1.238383 -0.158056
26 1 0 -6.531095 -1.238383 -0.158056
------
CS Q-TTF-Qdianion in gas phase; E (M06-2X) = -2429.1143143 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.621986 -1.502289 -0.036467
2 16 0 -1.621986 1.502289 -0.036467
3 16 0 1.621986 -1.502289 -0.036467
4 16 0 1.621986 1.502289 -0.036467
5 6 0 -3.176818 0.688457 -0.124327
6 6 0 -3.176818 -0.688457 -0.124327
7 6 0 -0.672735 0.000000 -0.043610
8 6 0 0.672735 0.000000 -0.043610
9 6 0 3.176818 -0.688457 -0.124327
10 6 0 3.176818 0.688457 -0.124327
11 6 0 4.391047 -1.477694 -0.175739
12 6 0 4.391047 1.477694 -0.175739
13 6 0 5.611822 -0.683307 -0.233454
14 6 0 5.611822 0.683307 -0.233454
15 8 0 4.390550 -2.732978 -0.167961
16 8 0 4.390550 2.732978 -0.167961
17 1 0 6.540442 -1.248420 -0.275449
18 1 0 6.540442 1.248420 -0.275449
19 6 0 -4.391047 1.477694 -0.175739
20 6 0 -4.391047 -1.477694 -0.175739
21 6 0 -5.611822 0.683307 -0.233454
22 6 0 -5.611822 -0.683307 -0.233454
23 8 0 -4.390550 2.732978 -0.167961
24 8 0 -4.390550 -2.732978 -0.167961
25 1 0 -6.540442 1.248420 -0.275449
26 1 0 -6.540442 -1.248420 -0.275449
------
CS Q-TTF-Qdianion in gas phase; E (CAM-B3LYP) = -2429.1541646 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628126 -1.500250 -0.159504
2 16 0 -1.628126 1.500250 -0.159504
3 16 0 1.628126 -1.500250 -0.159504
4 16 0 1.628126 1.500250 -0.159504
5 6 0 -3.186692 0.688222 -0.159326
6 6 0 -3.186692 -0.688222 -0.159326
7 6 0 -0.672108 0.000000 -0.159463
8 6 0 0.672108 0.000000 -0.159463
9 6 0 3.186692 -0.688222 -0.159326
10 6 0 3.186692 0.688222 -0.159326
11 6 0 4.399971 -1.472080 -0.159225
12 6 0 4.399971 1.472080 -0.159225
13 6 0 5.619879 -0.682172 -0.159130
14 6 0 5.619879 0.682172 -0.159130
15 8 0 4.402697 -2.731485 -0.159224
16 8 0 4.402697 2.731485 -0.159224
17 1 0 6.549088 -1.246594 -0.159063
18 1 0 6.549088 1.246594 -0.159063
19 6 0 -4.399971 1.472080 -0.159225
20 6 0 -4.399971 -1.472080 -0.159225
21 6 0 -5.619879 0.682172 -0.159130
22 6 0 -5.619879 -0.682172 -0.159130
23 8 0 -4.402697 2.731485 -0.159224
24 8 0 -4.402697 -2.731485 -0.159224
25 1 0 -6.549088 1.246594 -0.159063
26 1 0 -6.549088 -1.246594 -0.159063
------
CS Q-TTF-Qdianion in gas phase; E (ωB97X) = -2429.2611232 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.620239 -1.497468 -0.159332
2 16 0 -1.620239 1.497468 -0.159332
3 16 0 1.620239 -1.497468 -0.159332
4 16 0 1.620239 1.497468 -0.159332
5 6 0 -3.175933 0.689545 -0.159292
6 6 0 -3.175933 -0.689545 -0.159292
7 6 0 -0.671929 0.000000 -0.159344
8 6 0 0.671929 0.000000 -0.159344
9 6 0 3.175933 -0.689545 -0.159292
10 6 0 3.175933 0.689545 -0.159292
11 6 0 4.388806 -1.475391 -0.159254
12 6 0 4.388806 1.475391 -0.159254
13 6 0 5.611791 -0.681794 -0.159207
14 6 0 5.611791 0.681794 -0.159207
15 8 0 4.394836 -2.733656 -0.159268
16 8 0 4.394836 2.733656 -0.159268
17 1 0 6.542804 -1.246549 -0.159178
18 1 0 6.542804 1.246549 -0.159178
19 6 0 -4.388806 1.475391 -0.159254
20 6 0 -4.388806 -1.475391 -0.159254
21 6 0 -5.611791 0.681794 -0.159207
22 6 0 -5.611791 -0.681794 -0.159207
23 8 0 -4.394836 2.733656 -0.159268
24 8 0 -4.394836 -2.733656 -0.159268
25 1 0 -6.542804 1.246549 -0.159178
26 1 0 -6.542804 -1.246549 -0.159178
------
CS Q-TTF-Qdianion in gas phase; E (ωB97XD) = -2429.1947851 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.624949 -1.500413 -0.159245
2 16 0 -1.624949 1.500413 -0.159245
3 16 0 1.624949 -1.500413 -0.159245
4 16 0 1.624949 1.500413 -0.159245
5 6 0 -3.183364 0.689959 -0.159226
6 6 0 -3.183364 -0.689959 -0.159226
7 6 0 -0.672831 0.000000 -0.159285
8 6 0 0.672831 0.000000 -0.159285
9 6 0 3.183364 -0.689959 -0.159226
10 6 0 3.183364 0.689959 -0.159226
11 6 0 4.396369 -1.476510 -0.159239
12 6 0 4.396369 1.476510 -0.159239
13 6 0 5.617769 -0.682490 -0.159295
14 6 0 5.617769 0.682490 -0.159295
15 8 0 4.402301 -2.734477 -0.159213
16 8 0 4.402301 2.734477 -0.159213
17 1 0 6.549424 -1.244163 -0.159342
18 1 0 6.549424 1.244163 -0.159342
19 6 0 -4.396369 1.476510 -0.159239
20 6 0 -4.396369 -1.476510 -0.159239
21 6 0 -5.617769 0.682490 -0.159295
22 6 0 -5.617769 -0.682490 -0.159295
23 8 0 -4.402301 2.734477 -0.159213
24 8 0 -4.402301 -2.734477 -0.159213
25 1 0 -6.549424 1.244163 -0.159342
26 1 0 -6.549424 -1.244163 -0.159342
------
OS Q-TTF-Qdianion in gas phase; E (B3LYP) = -2429.6303902 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.645987 -1.507820 -0.159515
2 16 0 -1.645987 1.507820 -0.159515
3 16 0 1.645987 -1.507820 -0.159531
4 16 0 1.645987 1.507820 -0.159531
5 6 0 -3.216808 0.688627 -0.159330
6 6 0 -3.216808 -0.688627 -0.159331
7 6 0 -0.677305 0.000000 -0.159467
8 6 0 0.677305 0.000000 -0.159473
9 6 0 3.216808 -0.688627 -0.159354
10 6 0 3.216808 0.688627 -0.159354
11 6 0 4.439487 -1.474908 -0.159264
12 6 0 4.439487 1.474908 -0.159264
13 6 0 5.656864 -0.687639 -0.159101
14 6 0 5.656864 0.687639 -0.159101
15 8 0 4.433011 -2.743456 -0.159252
16 8 0 4.433011 2.743456 -0.159252
17 1 0 6.587958 -1.251209 -0.158982
18 1 0 6.587958 1.251209 -0.158982
19 6 0 -4.439487 1.474908 -0.159232
20 6 0 -4.439487 -1.474908 -0.159233
21 6 0 -5.656864 0.687639 -0.159106
22 6 0 -5.656864 -0.687639 -0.159106
23 8 0 -4.433011 2.743456 -0.159255
24 8 0 -4.433011 -2.743456 -0.159254
25 1 0 -6.587958 1.251209 -0.159013
26 1 0 -6.587958 -1.251209 -0.159013
------
OS Q-TTF-Qdianion in gas phase; E (PBE0) = -2428.1037433 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.631365 -1.496530 -0.159424
2 16 0 -1.631365 1.496529 -0.159423
3 16 0 1.631365 -1.496530 -0.159424
4 16 0 1.631365 1.496529 -0.159423
5 6 0 -3.189747 0.686829 -0.159304
6 6 0 -3.189748 -0.686829 -0.159304
7 6 0 -0.676555 0.000000 -0.159406
8 6 0 0.676555 0.000000 -0.159406
9 6 0 3.189748 -0.686829 -0.159304
10 6 0 3.189747 0.686829 -0.159304
11 6 0 4.407848 -1.472475 -0.159236
12 6 0 4.407848 1.472475 -0.159236
13 6 0 5.620193 -0.686059 -0.159170
14 6 0 5.620193 0.686059 -0.159170
15 8 0 4.397952 -2.734010 -0.159246
16 8 0 4.397952 2.734010 -0.159246
17 1 0 6.552069 -1.248691 -0.159120
18 1 0 6.552069 1.248691 -0.159120
19 6 0 -4.407848 1.472475 -0.159236
20 6 0 -4.407848 -1.472475 -0.159236
21 6 0 -5.620193 0.686059 -0.159170
22 6 0 -5.620193 -0.686059 -0.159170
23 8 0 -4.397952 2.734010 -0.159246
24 8 0 -4.397952 -2.734010 -0.159246
25 1 0 -6.552069 1.248691 -0.159120
26 1 0 -6.552069 -1.248691 -0.159120
------
OS Q-TTF-Qdianion in gas phase; E (BHHLYP) = -2429.0746017 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.630831 -1.494421 -0.159834
2 16 0 -1.630831 1.494421 -0.159834
3 16 0 1.630831 -1.494421 -0.159834
4 16 0 1.630831 1.494421 -0.159834
5 6 0 -3.189862 0.681462 -0.159415
6 6 0 -3.189862 -0.681462 -0.159415
7 6 0 -0.670000 0.000000 -0.159793
8 6 0 0.670000 0.000000 -0.159793
9 6 0 3.189862 -0.681462 -0.159415
10 6 0 3.189862 0.681462 -0.159415
11 6 0 4.404755 -1.461743 -0.159162
12 6 0 4.404755 1.461743 -0.159162
13 6 0 5.613811 -0.681826 -0.158923
14 6 0 5.613811 0.681826 -0.158923
15 8 0 4.396077 -2.715126 -0.159229
16 8 0 4.396077 2.715126 -0.159229
17 1 0 6.538027 -1.239817 -0.158745
18 1 0 6.538027 1.239817 -0.158745
19 6 0 -4.404755 1.461743 -0.159162
20 6 0 -4.404755 -1.461743 -0.159162
21 6 0 -5.613811 0.681826 -0.158923
22 6 0 -5.613811 -0.681826 -0.158923
23 8 0 -4.396077 2.715126 -0.159229
24 8 0 -4.396077 -2.715126 -0.159229
25 1 0 -6.538027 1.239817 -0.158745
26 1 0 -6.538027 -1.239817 -0.158745
------
OS Q-TTF-Qdianion in gas phase; E (M06-2X) = -2429.169707 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.626823 -1.502721 -0.097342
2 16 0 -1.626823 1.502721 -0.097342
3 16 0 1.626823 -1.502721 -0.097343
4 16 0 1.626823 1.502721 -0.097343
5 6 0 -3.186347 0.684732 -0.142229
6 6 0 -3.186347 -0.684732 -0.142229
7 6 0 -0.673488 0.000000 -0.100985
8 6 0 0.673488 0.000000 -0.100986
9 6 0 3.186347 -0.684732 -0.142231
10 6 0 3.186347 0.684732 -0.142231
11 6 0 4.406523 -1.472147 -0.167931
12 6 0 4.406523 1.472147 -0.167931
13 6 0 5.621860 -0.685220 -0.196513
14 6 0 5.621860 0.685220 -0.196513
15 8 0 4.394389 -2.730857 -0.163607
16 8 0 4.394389 2.730857 -0.163606
17 1 0 6.551493 -1.249663 -0.217087
18 1 0 6.551493 1.249663 -0.217087
19 6 0 -4.406523 1.472147 -0.167929
20 6 0 -4.406523 -1.472147 -0.167928
21 6 0 -5.621860 0.685220 -0.196513
22 6 0 -5.621860 -0.685220 -0.196513
23 8 0 -4.394389 2.730857 -0.163606
24 8 0 -4.394389 -2.730857 -0.163608
25 1 0 -6.551493 1.249663 -0.217090
26 1 0 -6.551493 -1.249663 -0.217090
------
OS Q-TTF-Qdianion in gas phase; E (CAM-B3LYP) = -2429.2143687 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.633647 -1.500285 -0.159894
2 16 0 -1.633647 1.500285 -0.159894
3 16 0 1.633647 -1.500285 -0.159894
4 16 0 1.633647 1.500285 -0.159894
5 6 0 -3.195867 0.684020 -0.159465
6 6 0 -3.195867 -0.684020 -0.159465
7 6 0 -0.672869 0.000000 -0.159818
8 6 0 0.672869 0.000000 -0.159818
9 6 0 3.195867 -0.684020 -0.159465
10 6 0 3.195867 0.684020 -0.159465
11 6 0 4.414548 -1.466644 -0.159226
12 6 0 4.414548 1.466644 -0.159226
13 6 0 5.628570 -0.684071 -0.158874
14 6 0 5.628570 0.684071 -0.158874
15 8 0 4.405815 -2.728614 -0.159218
16 8 0 4.405815 2.728614 -0.159218
17 1 0 6.557309 -1.249204 -0.158619
18 1 0 6.557309 1.249204 -0.158619
19 6 0 -4.414548 1.466644 -0.159226
20 6 0 -4.414548 -1.466644 -0.159226
21 6 0 -5.628570 0.684071 -0.158874
22 6 0 -5.628570 -0.684071 -0.158874
23 8 0 -4.405815 2.728614 -0.159218
24 8 0 -4.405815 -2.728614 -0.159218
25 1 0 -6.557309 1.249204 -0.158619
26 1 0 -6.557309 -1.249204 -0.158619
------
OS Q-TTF-Qdianion in gas phase; E (ωB97X) = -2429.34223 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627823 -1.497356 -0.159365
2 16 0 -1.627823 1.497356 -0.159365
3 16 0 1.627823 -1.497356 -0.159365
4 16 0 1.627823 1.497356 -0.159365
5 6 0 -3.187144 0.683985 -0.159184
6 6 0 -3.187144 -0.683985 -0.159184
7 6 0 -0.672955 0.000000 -0.159351
8 6 0 0.672955 0.000000 -0.159351
9 6 0 3.187144 -0.683985 -0.159184
10 6 0 3.187144 0.683985 -0.159184
11 6 0 4.408306 -1.469858 -0.159082
12 6 0 4.408306 1.469858 -0.159082
13 6 0 5.623234 -0.684689 -0.159238
14 6 0 5.623234 0.684689 -0.159238
15 8 0 4.398089 -2.730296 -0.159310
16 8 0 4.398089 2.730296 -0.159310
17 1 0 6.554841 -1.248239 -0.159350
18 1 0 6.554841 1.248239 -0.159350
19 6 0 -4.408306 1.469858 -0.159082
20 6 0 -4.408306 -1.469858 -0.159082
21 6 0 -5.623234 0.684689 -0.159238
22 6 0 -5.623234 -0.684689 -0.159238
23 8 0 -4.398089 2.730296 -0.159310
24 8 0 -4.398089 -2.730296 -0.159310
25 1 0 -6.554841 1.248239 -0.159350
26 1 0 -6.554841 -1.248239 -0.159350
------
OS Q-TTF-Qdianion in gas phase; E (ωB97XD) = -2429.2638881 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.632591 -1.500345 -0.159203
2 16 0 -1.632591 1.500345 -0.159203
3 16 0 1.632591 -1.500345 -0.159319
4 16 0 1.632591 1.500345 -0.159319
5 6 0 -3.194592 0.685004 -0.159161
6 6 0 -3.194592 -0.685004 -0.159160
7 6 0 -0.673897 0.000000 -0.159224
8 6 0 0.673897 0.000000 -0.159267
9 6 0 3.194592 -0.685004 -0.159336
10 6 0 3.194592 0.685004 -0.159335
11 6 0 4.415199 -1.471224 -0.159370
12 6 0 4.415199 1.471224 -0.159369
13 6 0 5.629760 -0.685055 -0.159250
14 6 0 5.629760 0.685055 -0.159250
15 8 0 4.406843 -2.731333 -0.159259
16 8 0 4.406843 2.731333 -0.159259
17 1 0 6.561440 -1.246480 -0.159167
18 1 0 6.561440 1.246480 -0.159167
19 6 0 -4.415199 1.471224 -0.159135
20 6 0 -4.415199 -1.471224 -0.159130
21 6 0 -5.629760 0.685055 -0.159288
22 6 0 -5.629760 -0.685055 -0.159287
23 8 0 -4.406843 2.731333 -0.159276
24 8 0 -4.406843 -2.731333 -0.159279
25 1 0 -6.561440 1.246480 -0.159399
26 1 0 -6.561440 -1.246480 -0.159399
------
T Q-TTF-Qdianion in gas phase; E (B3LYP) = -2429.6303677 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.646230 -1.507845 -0.158537
2 16 0 -1.646229 1.507843 -0.158537
3 16 0 1.646230 -1.507845 -0.158537
4 16 0 1.646229 1.507843 -0.158537
5 6 0 -3.216662 0.688606 -0.159025
6 6 0 -3.216662 -0.688606 -0.159025
7 6 0 -0.677326 -0.000001 -0.158601
8 6 0 0.677326 -0.000001 -0.158601
9 6 0 3.216662 -0.688606 -0.159025
10 6 0 3.216662 0.688606 -0.159025
11 6 0 4.439691 -1.475024 -0.159347
12 6 0 4.439690 1.475024 -0.159347
13 6 0 5.656923 -0.687802 -0.159721
14 6 0 5.656922 0.687803 -0.159721
15 8 0 4.432630 -2.743516 -0.159281
16 8 0 4.432629 2.743516 -0.159281
17 1 0 6.588586 -1.250374 -0.159991
18 1 0 6.588585 1.250375 -0.159991
19 6 0 -4.439690 1.475024 -0.159347
20 6 0 -4.439691 -1.475024 -0.159347
21 6 0 -5.656922 0.687803 -0.159721
22 6 0 -5.656923 -0.687802 -0.159721
23 8 0 -4.432629 2.743516 -0.159281
24 8 0 -4.432630 -2.743516 -0.159281
25 1 0 -6.588585 1.250375 -0.159991
26 1 0 -6.588586 -1.250374 -0.159991
------
T Q-TTF-Qdianion in gas phase; E (PBE0) = -2428.1037188 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.631427 -1.496543 -0.158897
2 16 0 -1.631428 1.496544 -0.158897
3 16 0 1.631427 -1.496543 -0.158897
4 16 0 1.631428 1.496544 -0.158897
5 6 0 -3.189813 0.686795 -0.159113
6 6 0 -3.189813 -0.686794 -0.159113
7 6 0 -0.676550 0.000001 -0.158804
8 6 0 0.676550 0.000001 -0.158804
9 6 0 3.189813 -0.686794 -0.159113
10 6 0 3.189813 0.686795 -0.159113
11 6 0 4.407961 -1.472447 -0.159301
12 6 0 4.407962 1.472447 -0.159301
13 6 0 5.620261 -0.686086 -0.159529
14 6 0 5.620261 0.686085 -0.159529
15 8 0 4.397946 -2.733994 -0.159263
16 8 0 4.397947 2.733994 -0.159263
17 1 0 6.552158 -1.248678 -0.159698
18 1 0 6.552159 1.248677 -0.159698
19 6 0 -4.407962 1.472447 -0.159301
20 6 0 -4.407961 -1.472447 -0.159301
21 6 0 -5.620261 0.686085 -0.159529
22 6 0 -5.620261 -0.686086 -0.159529
23 8 0 -4.397947 2.733994 -0.159263
24 8 0 -4.397946 -2.733994 -0.159263
25 1 0 -6.552159 1.248677 -0.159698
26 1 0 -6.552158 -1.248678 -0.159698
------
T Q-TTF-Qdianion in gas phase; E (BHHLYP) = -2429.0745863 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.630868 -1.494419 -0.159135
2 16 0 -1.630868 1.494419 -0.159135
3 16 0 1.630868 -1.494419 -0.159135
4 16 0 1.630868 1.494419 -0.159135
5 6 0 -3.189662 0.681426 -0.159143
6 6 0 -3.189662 -0.681426 -0.159143
7 6 0 -0.669958 0.000000 -0.158941
8 6 0 0.669958 0.000000 -0.158941
9 6 0 3.189662 -0.681426 -0.159143
10 6 0 3.189662 0.681426 -0.159143
11 6 0 4.404689 -1.461935 -0.159282
12 6 0 4.404689 1.461935 -0.159282
13 6 0 5.613510 -0.681902 -0.159382
14 6 0 5.613510 0.681902 -0.159382
15 8 0 4.395687 -2.715180 -0.159315
16 8 0 4.395687 2.715180 -0.159315
17 1 0 6.538074 -1.239301 -0.159477
18 1 0 6.538074 1.239301 -0.159477
19 6 0 -4.404689 1.461935 -0.159282
20 6 0 -4.404689 -1.461935 -0.159282
21 6 0 -5.613510 0.681902 -0.159382
22 6 0 -5.613510 -0.681902 -0.159382
23 8 0 -4.395687 2.715180 -0.159315
24 8 0 -4.395687 -2.715180 -0.159315
25 1 0 -6.538074 1.239301 -0.159477
26 1 0 -6.538074 -1.239301 -0.159477
------
T Q-TTF-Qdianion in gas phase; E (M06-2X) = -2429.1696882 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.626841 -1.502747 -0.096952
2 16 0 -1.626841 1.502747 -0.096952
3 16 0 1.626841 -1.502747 -0.096952
4 16 0 1.626841 1.502747 -0.096952
5 6 0 -3.186357 0.684711 -0.142120
6 6 0 -3.186357 -0.684711 -0.142120
7 6 0 -0.673483 0.000000 -0.100619
8 6 0 0.673483 0.000000 -0.100619
9 6 0 3.186357 -0.684711 -0.142120
10 6 0 3.186357 0.684711 -0.142120
11 6 0 4.406573 -1.472141 -0.167972
12 6 0 4.406573 1.472141 -0.167972
13 6 0 5.621867 -0.685241 -0.196767
14 6 0 5.621867 0.685241 -0.196767
15 8 0 4.394337 -2.730858 -0.163595
16 8 0 4.394337 2.730858 -0.163596
17 1 0 6.551504 -1.249669 -0.217487
18 1 0 6.551504 1.249669 -0.217487
19 6 0 -4.406573 1.472141 -0.167972
20 6 0 -4.406573 -1.472141 -0.167972
21 6 0 -5.621867 0.685241 -0.196767
22 6 0 -5.621867 -0.685241 -0.196767
23 8 0 -4.394337 2.730858 -0.163596
24 8 0 -4.394337 -2.730858 -0.163596
25 1 0 -6.551504 1.249669 -0.217487
26 1 0 -6.551504 -1.249669 -0.217487
------
T Q-TTF-Qdianion in gas phase; E (CAM-B3LYP) = -2429.2143544 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.633902 -1.500351 -0.159899
2 16 0 -1.633902 1.500351 -0.159899
3 16 0 1.633902 -1.500351 -0.159899
4 16 0 1.633902 1.500351 -0.159899
5 6 0 -3.195446 0.683995 -0.159423
6 6 0 -3.195446 -0.683995 -0.159423
7 6 0 -0.672896 0.000000 -0.159858
8 6 0 0.672896 0.000000 -0.159858
9 6 0 3.195446 -0.683995 -0.159423
10 6 0 3.195446 0.683995 -0.159423
11 6 0 4.414750 -1.467013 -0.159184
12 6 0 4.414750 1.467013 -0.159184
13 6 0 5.628398 -0.684338 -0.158884
14 6 0 5.628398 0.684338 -0.158884
15 8 0 4.404952 -2.728835 -0.159213
16 8 0 4.404952 2.728835 -0.159213
17 1 0 6.558150 -1.247767 -0.158671
18 1 0 6.558150 1.247767 -0.158671
19 6 0 -4.414750 1.467013 -0.159184
20 6 0 -4.414750 -1.467013 -0.159184
21 6 0 -5.628398 0.684338 -0.158884
22 6 0 -5.628398 -0.684338 -0.158884
23 8 0 -4.404952 2.728835 -0.159213
24 8 0 -4.404952 -2.728835 -0.159213
25 1 0 -6.558150 1.247767 -0.158671
26 1 0 -6.558150 -1.247767 -0.158671
------
T Q-TTF-Qdianion in gas phase; E (ωB97X) = -2429.3422127 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627830 -1.497396 -0.158251
2 16 0 -1.627830 1.497396 -0.158251
3 16 0 1.627830 -1.497396 -0.158251
4 16 0 1.627830 1.497396 -0.158251
5 6 0 -3.187210 0.683949 -0.158909
6 6 0 -3.187210 -0.683949 -0.158909
7 6 0 -0.672940 0.000000 -0.158286
8 6 0 0.672940 0.000000 -0.158286
9 6 0 3.187210 -0.683949 -0.158909
10 6 0 3.187210 0.683949 -0.158909
11 6 0 4.408392 -1.469851 -0.159375
12 6 0 4.408392 1.469851 -0.159375
13 6 0 5.623289 -0.684706 -0.159906
14 6 0 5.623289 0.684706 -0.159906
15 8 0 4.398107 -2.730298 -0.159308
16 8 0 4.398107 2.730298 -0.159308
17 1 0 6.554895 -1.248260 -0.160310
18 1 0 6.554895 1.248260 -0.160310
19 6 0 -4.408392 1.469851 -0.159375
20 6 0 -4.408392 -1.469851 -0.159375
21 6 0 -5.623289 0.684706 -0.159906
22 6 0 -5.623289 -0.684706 -0.159906
23 8 0 -4.398107 2.730298 -0.159308
24 8 0 -4.398107 -2.730298 -0.159308
25 1 0 -6.554895 1.248260 -0.160310
26 1 0 -6.554895 -1.248260 -0.160310
------
T Q-TTF-Qdianion in gas phase; E (ωB97XD) = -2429.2638705 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.632642 -1.500298 -0.159088
2 16 0 -1.632642 1.500298 -0.159088
3 16 0 1.632642 -1.500298 -0.159088
4 16 0 1.632642 1.500298 -0.159088
5 6 0 -3.194414 0.685000 -0.159220
6 6 0 -3.194414 -0.685000 -0.159220
7 6 0 -0.673873 0.000000 -0.159144
8 6 0 0.673873 0.000000 -0.159144
9 6 0 3.194414 -0.685000 -0.159220
10 6 0 3.194414 0.685000 -0.159220
11 6 0 4.415116 -1.471467 -0.159278
12 6 0 4.415116 1.471467 -0.159278
13 6 0 5.629460 -0.685128 -0.159375
14 6 0 5.629460 0.685128 -0.159375
15 8 0 4.406469 -2.731444 -0.159228
16 8 0 4.406469 2.731444 -0.159228
17 1 0 6.561633 -1.245728 -0.159441
18 1 0 6.561633 1.245728 -0.159441
19 6 0 -4.415116 1.471467 -0.159278
20 6 0 -4.415116 -1.471467 -0.159278
21 6 0 -5.629460 0.685128 -0.159375
22 6 0 -5.629460 -0.685128 -0.159375
23 8 0 -4.406469 2.731444 -0.159228
24 8 0 -4.406469 -2.731444 -0.159228
25 1 0 -6.561633 1.245728 -0.159441
26 1 0 -6.561633 -1.245728 -0.159441
------
CS Q-TTF-Qdianion in DMSO; E (B3LYP) = -2429.8156869 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.641653 -1.501894 0.483908
2 16 0 -1.641653 1.501894 0.483908
3 16 0 1.641653 -1.501894 0.483908
4 16 0 1.641653 1.501894 0.483908
5 6 0 -3.151669 0.690530 0.046354
6 6 0 -3.151669 -0.690530 0.046354
7 6 0 -0.675709 0.000000 0.481818
8 6 0 0.675709 0.000000 0.481818
9 6 0 3.151669 -0.690530 0.046354
10 6 0 3.151669 0.690530 0.046354
11 6 0 4.333879 -1.470333 -0.245595
12 6 0 4.333879 1.470333 -0.245595
13 6 0 5.519310 -0.685607 -0.550469
14 6 0 5.519310 0.685607 -0.550469
15 8 0 4.327730 -2.741075 -0.228067
16 8 0 4.327730 2.741075 -0.228067
17 1 0 6.424453 -1.241132 -0.782244
18 1 0 6.424453 1.241132 -0.782244
19 6 0 -4.333879 1.470333 -0.245595
20 6 0 -4.333879 -1.470333 -0.245595
21 6 0 -5.519310 0.685607 -0.550469
22 6 0 -5.519310 -0.685607 -0.550469
23 8 0 -4.327730 2.741075 -0.228067
24 8 0 -4.327730 -2.741075 -0.228067
25 1 0 -6.424453 1.241132 -0.782244
26 1 0 -6.424453 -1.241132 -0.782244
------
CS Q-TTF-Qdianion in DMSO; E (PBE0) = -2428.2849801 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627085 -1.490586 0.526438
2 16 0 -1.627085 1.490586 0.526438
3 16 0 1.627085 -1.490586 0.526438
4 16 0 1.627085 1.490586 0.526438
5 6 0 -3.116174 0.689098 0.058980
6 6 0 -3.116174 -0.689098 0.058980
7 6 0 -0.674855 0.000000 0.526885
8 6 0 0.674855 0.000000 0.526885
9 6 0 3.116174 -0.689098 0.058980
10 6 0 3.116174 0.689098 0.058980
11 6 0 4.288501 -1.468591 -0.251049
12 6 0 4.288501 1.468591 -0.251049
13 6 0 5.463873 -0.683812 -0.577021
14 6 0 5.463873 0.683812 -0.577021
15 8 0 4.281251 -2.731621 -0.230150
16 8 0 4.281251 2.731621 -0.230150
17 1 0 6.365358 -1.238729 -0.825843
18 1 0 6.365358 1.238729 -0.825843
19 6 0 -4.288501 1.468591 -0.251049
20 6 0 -4.288501 -1.468591 -0.251049
21 6 0 -5.463873 0.683812 -0.577021
22 6 0 -5.463873 -0.683812 -0.577021
23 8 0 -4.281251 2.731621 -0.230150
24 8 0 -4.281251 -2.731621 -0.230150
25 1 0 -6.365358 1.238729 -0.825843
26 1 0 -6.365358 -1.238729 -0.825843
------
CS Q-TTF-Qdianion in DMSO; E (BHHLYP) = -2429.2311816 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.626111 -1.488615 0.488530
2 16 0 -1.626111 1.488615 0.488530
3 16 0 1.626111 -1.488615 0.488530
4 16 0 1.626111 1.488615 0.488530
5 6 0 -3.122561 0.685126 0.054009
6 6 0 -3.122561 -0.685126 0.054009
7 6 0 -0.668140 0.000000 0.490135
8 6 0 0.668140 0.000000 0.490135
9 6 0 3.122561 -0.685126 0.054009
10 6 0 3.122561 0.685126 0.054009
11 6 0 4.292901 -1.459963 -0.244830
12 6 0 4.292901 1.459963 -0.244830
13 6 0 5.471408 -0.678803 -0.555894
14 6 0 5.471408 0.678803 -0.555894
15 8 0 4.288144 -2.713908 -0.229905
16 8 0 4.288144 2.713908 -0.229905
17 1 0 6.367667 -1.230182 -0.792180
18 1 0 6.367667 1.230182 -0.792180
19 6 0 -4.292901 1.459963 -0.244830
20 6 0 -4.292901 -1.459963 -0.244830
21 6 0 -5.471408 0.678803 -0.555894
22 6 0 -5.471408 -0.678803 -0.555894
23 8 0 -4.288144 2.713908 -0.229905
24 8 0 -4.288144 -2.713908 -0.229905
25 1 0 -6.367667 1.230182 -0.792180
26 1 0 -6.367667 -1.230182 -0.792180
------
CS Q-TTF-Qdianion in DMSO; E (M06-2X) = -2429.3295201 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.623081 -1.496766 0.527201
2 16 0 -1.623081 1.496766 0.527201
3 16 0 1.623081 -1.496766 0.527201
4 16 0 1.623081 1.496766 0.527201
5 6 0 -3.113977 0.688235 0.067756
6 6 0 -3.113977 -0.688235 0.067756
7 6 0 -0.671825 0.000000 0.528690
8 6 0 0.671825 0.000000 0.528690
9 6 0 3.113977 -0.688235 0.067756
10 6 0 3.113977 0.688235 0.067756
11 6 0 4.285047 -1.469276 -0.248950
12 6 0 4.285047 1.469276 -0.248950
13 6 0 5.464703 -0.682384 -0.580683
14 6 0 5.464703 0.682384 -0.580683
15 8 0 4.277227 -2.728940 -0.231270
16 8 0 4.277227 2.728940 -0.231270
17 1 0 6.362710 -1.239613 -0.833602
18 1 0 6.362710 1.239613 -0.833602
19 6 0 -4.285047 1.469276 -0.248950
20 6 0 -4.285047 -1.469276 -0.248950
21 6 0 -5.464703 0.682384 -0.580683
22 6 0 -5.464703 -0.682384 -0.580683
23 8 0 -4.277227 2.728940 -0.231270
24 8 0 -4.277227 -2.728940 -0.231270
25 1 0 -6.362710 1.239613 -0.833602
26 1 0 -6.362710 -1.239613 -0.833602
------
CS Q-TTF-Qdianion in DMSO; E (CAM-B3LYP) = -2429.3691549 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628103 -1.494442 0.501396
2 16 0 -1.628103 1.494442 0.501396
3 16 0 1.628103 -1.494442 0.501396
4 16 0 1.628103 1.494442 0.501396
5 6 0 -3.125311 0.687926 0.058121
6 6 0 -3.125311 -0.687926 0.058121
7 6 0 -0.670958 0.000000 0.506473
8 6 0 0.670958 0.000000 0.506473
9 6 0 3.125311 -0.687926 0.058121
10 6 0 3.125311 0.687926 0.058121
11 6 0 4.297311 -1.463668 -0.246690
12 6 0 4.297311 1.463668 -0.246690
13 6 0 5.478449 -0.681221 -0.563975
14 6 0 5.478449 0.681221 -0.563975
15 8 0 4.292455 -2.727768 -0.231611
16 8 0 4.292455 2.727768 -0.231611
17 1 0 6.379240 -1.237765 -0.805680
18 1 0 6.379240 1.237765 -0.805680
19 6 0 -4.297311 1.463668 -0.246690
20 6 0 -4.297311 -1.463668 -0.246690
21 6 0 -5.478449 0.681221 -0.563975
22 6 0 -5.478449 -0.681221 -0.563975
23 8 0 -4.292455 2.727768 -0.231611
24 8 0 -4.292455 -2.727768 -0.231611
25 1 0 -6.379240 1.237765 -0.805680
26 1 0 -6.379240 -1.237765 -0.805680
------
CS Q-TTF-Qdianion in DMSO; E (ωB97X) = -2429.4774901 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.621981 -1.491097 0.574724
2 16 0 -1.621981 1.491097 0.574724
3 16 0 1.621981 -1.491097 0.574724
4 16 0 1.621981 1.491097 0.574724
5 6 0 -3.102970 0.689344 0.087511
6 6 0 -3.102970 -0.689344 0.087511
7 6 0 -0.670813 0.000000 0.586262
8 6 0 0.670813 0.000000 0.586262
9 6 0 3.102970 -0.689344 0.087511
10 6 0 3.102970 0.689344 0.087511
11 6 0 4.264227 -1.467006 -0.254712
12 6 0 4.264227 1.467006 -0.254712
13 6 0 5.437450 -0.680833 -0.612094
14 6 0 5.437450 0.680833 -0.612094
15 8 0 4.262825 -2.729642 -0.239491
16 8 0 4.262825 2.729642 -0.239491
17 1 0 6.331280 -1.237719 -0.884273
18 1 0 6.331280 1.237719 -0.884273
19 6 0 -4.264227 1.467006 -0.254712
20 6 0 -4.264227 -1.467006 -0.254712
21 6 0 -5.437450 0.680833 -0.612094
22 6 0 -5.437450 -0.680833 -0.612094
23 8 0 -4.262825 2.729642 -0.239491
24 8 0 -4.262825 -2.729642 -0.239491
25 1 0 -6.331280 1.237719 -0.884273
26 1 0 -6.331280 -1.237719 -0.884273
------
CS Q-TTF-Qdianion in DMSO; E (ωB97XD) = -2429.4111976 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628112 -1.492187 0.698537
2 16 0 -1.628112 1.492187 0.698537
3 16 0 1.628112 -1.492187 0.698537
4 16 0 1.628112 1.492187 0.698537
5 6 0 -3.084658 0.689827 0.128582
6 6 0 -3.084658 -0.689827 0.128582
7 6 0 -0.671617 0.000000 0.717094
8 6 0 0.671617 0.000000 0.717094
9 6 0 3.084658 -0.689827 0.128582
10 6 0 3.084658 0.689827 0.128582
11 6 0 4.227048 -1.468259 -0.272234
12 6 0 4.227048 1.468259 -0.272234
13 6 0 5.379787 -0.681530 -0.686194
14 6 0 5.379787 0.681530 -0.686194
15 8 0 4.226971 -2.730543 -0.258684
16 8 0 4.226971 2.730543 -0.258684
17 1 0 6.258839 -1.235673 -1.003757
18 1 0 6.258839 1.235673 -1.003757
19 6 0 -4.227048 1.468259 -0.272234
20 6 0 -4.227048 -1.468259 -0.272234
21 6 0 -5.379787 0.681530 -0.686194
22 6 0 -5.379787 -0.681530 -0.686194
23 8 0 -4.226971 2.730543 -0.258684
24 8 0 -4.226971 -2.730543 -0.258684
25 1 0 -6.258839 1.235673 -1.003757
26 1 0 -6.258839 -1.235673 -1.003757
------
OS Q-TTF-Qdianion in DMSO; E (B3LYP) = -2429.8429276au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.642599 -1.504348 0.312250
2 16 0 -1.642599 1.504348 0.312250
3 16 0 1.642599 -1.504348 0.312250
4 16 0 1.642599 1.504348 0.312250
5 6 0 -3.180506 0.688029 -0.011219
6 6 0 -3.180506 -0.688029 -0.011219
7 6 0 -0.676339 0.000000 0.303344
8 6 0 0.676339 0.000000 0.303344
9 6 0 3.180506 -0.688029 -0.011219
10 6 0 3.180506 0.688029 -0.011219
11 6 0 4.382763 -1.466611 -0.222500
12 6 0 4.382763 1.466611 -0.222500
13 6 0 5.582585 -0.686724 -0.446292
14 6 0 5.582585 0.686724 -0.446292
15 8 0 4.367826 -2.739441 -0.204320
16 8 0 4.367826 2.739441 -0.204320
17 1 0 6.501754 -1.242032 -0.614794
18 1 0 6.501754 1.242032 -0.614794
19 6 0 -4.382763 1.466611 -0.222500
20 6 0 -4.382763 -1.466611 -0.222500
21 6 0 -5.582585 0.686724 -0.446292
22 6 0 -5.582585 -0.686724 -0.446292
23 8 0 -4.367826 2.739441 -0.204320
24 8 0 -4.367826 -2.739441 -0.204320
25 1 0 -6.501754 1.242032 -0.614794
26 1 0 -6.501754 -1.242032 -0.614794
------
OS Q-TTF-Qdianion in DMSO; E (PBE0) = -2428.317661 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628572 -1.492779 0.367277
2 16 0 -1.628572 1.492779 0.367277
3 16 0 1.628572 -1.492779 0.367277
4 16 0 1.628572 1.492779 0.367277
5 6 0 -3.146378 0.686283 0.005142
6 6 0 -3.146378 -0.686283 0.005142
7 6 0 -0.675608 0.000000 0.359065
8 6 0 0.675608 0.000000 0.359065
9 6 0 3.146378 -0.686283 0.005142
10 6 0 3.146378 0.686283 0.005142
11 6 0 4.339339 -1.464530 -0.229927
12 6 0 4.339339 1.464530 -0.229927
13 6 0 5.529167 -0.685090 -0.479882
14 6 0 5.529167 0.685090 -0.479882
15 8 0 4.321691 -2.729764 -0.208666
16 8 0 4.321691 2.729764 -0.208666
17 1 0 6.445271 -1.239734 -0.668678
18 1 0 6.445271 1.239734 -0.668678
19 6 0 -4.339339 1.464530 -0.229927
20 6 0 -4.339339 -1.464530 -0.229927
21 6 0 -5.529167 0.685090 -0.479882
22 6 0 -5.529167 -0.685090 -0.479882
23 8 0 -4.321691 2.729764 -0.208666
24 8 0 -4.321691 -2.729764 -0.208666
25 1 0 -6.445271 1.239734 -0.668678
26 1 0 -6.445271 -1.239734 -0.668678
------
OS Q-TTF-Qdianion in DMSO; E (BHHLYP) = -2429.2900239 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627286 -1.491951 0.232346
2 16 0 -1.627286 1.491951 0.232346
3 16 0 1.627286 -1.491951 0.232346
4 16 0 1.627286 1.491951 0.232346
5 6 0 -3.163315 0.681035 -0.033046
6 6 0 -3.163315 -0.681035 -0.033046
7 6 0 -0.668959 0.000000 0.225363
8 6 0 0.668959 0.000000 0.225363
9 6 0 3.163315 -0.681035 -0.033046
10 6 0 3.163315 0.681035 -0.033046
11 6 0 4.362516 -1.454004 -0.211056
12 6 0 4.362516 1.454004 -0.211056
13 6 0 5.560668 -0.680635 -0.398779
14 6 0 5.560668 0.680635 -0.398779
15 8 0 4.344556 -2.711323 -0.196800
16 8 0 4.344556 2.711323 -0.196800
17 1 0 6.477091 -1.231362 -0.540548
18 1 0 6.477091 1.231362 -0.540548
19 6 0 -4.362516 1.454004 -0.211056
20 6 0 -4.362516 -1.454004 -0.211056
21 6 0 -5.560668 0.680635 -0.398779
22 6 0 -5.560668 -0.680635 -0.398779
23 8 0 -4.344556 2.711323 -0.196800
24 8 0 -4.344556 -2.711323 -0.196800
25 1 0 -6.477091 1.231362 -0.540548
26 1 0 -6.477091 -1.231362 -0.540548
------
OS Q-TTF-Qdianion in DMSO; E (M06-2X) = -2429.3833707au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.623107 -1.496718 0.529677
2 16 0 -1.623107 1.496718 0.529677
3 16 0 1.623107 -1.496718 0.529677
4 16 0 1.623107 1.496718 0.529677
5 6 0 -3.113471 0.688242 0.068301
6 6 0 -3.113471 -0.688242 0.068301
7 6 0 -0.671820 0.000000 0.530903
8 6 0 0.671820 0.000000 0.530903
9 6 0 3.113471 -0.688242 0.068301
10 6 0 3.113471 0.688242 0.068301
11 6 0 4.284312 -1.469292 -0.249145
12 6 0 4.284312 1.469292 -0.249145
13 6 0 5.463597 -0.682385 -0.582231
14 6 0 5.463597 0.682385 -0.582231
15 8 0 4.276602 -2.728952 -0.231207
16 8 0 4.276602 2.728952 -0.231207
17 1 0 6.361351 -1.239618 -0.836048
18 1 0 6.361351 1.239618 -0.836048
19 6 0 -4.284312 1.469292 -0.249145
20 6 0 -4.284312 -1.469292 -0.249145
21 6 0 -5.463597 0.682385 -0.582231
22 6 0 -5.463597 -0.682385 -0.582231
23 8 0 -4.276602 2.728952 -0.231207
24 8 0 -4.276602 -2.728952 -0.231207
25 1 0 -6.361351 1.239618 -0.836048
26 1 0 -6.361351 -1.239618 -0.836048
------
OS Q-TTF-Qdianion in DMSO; E (CAM-B3LYP) = -2429.4284995 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627737 -1.500236 -0.159188
2 16 0 -1.627737 1.500236 -0.159188
3 16 0 1.627737 -1.500236 -0.159084
4 16 0 1.627737 1.500236 -0.159084
5 6 0 -3.186862 0.683428 -0.159328
6 6 0 -3.186862 -0.683428 -0.159328
7 6 0 -0.671796 0.000000 -0.159193
8 6 0 0.671795 0.000000 -0.159155
9 6 0 3.186862 -0.683428 -0.159177
10 6 0 3.186862 0.683428 -0.159177
11 6 0 4.403510 -1.458625 -0.159194
12 6 0 4.403510 1.458625 -0.159194
13 6 0 5.620811 -0.683113 -0.159306
14 6 0 5.620811 0.683113 -0.159306
15 8 0 4.381930 -2.724860 -0.159337
16 8 0 4.381930 2.724860 -0.159337
17 1 0 6.553866 -1.238925 -0.159409
18 1 0 6.553866 1.238925 -0.159409
19 6 0 -4.403510 1.458625 -0.159403
20 6 0 -4.403510 -1.458625 -0.159403
21 6 0 -5.620811 0.683113 -0.159277
22 6 0 -5.620811 -0.683113 -0.159277
23 8 0 -4.381930 2.724860 -0.159319
24 8 0 -4.381930 -2.724860 -0.159319
25 1 0 -6.553866 1.238925 -0.159210
26 1 0 -6.553866 -1.238925 -0.159210
------
OS Q-TTF-Qdianion in DMSO; E (ωB97X) = -2429.5562655 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.622006 -1.491062 0.576730
2 16 0 -1.622006 1.491062 0.576730
3 16 0 1.622006 -1.491062 0.576730
4 16 0 1.622006 1.491062 0.576730
5 6 0 -3.102535 0.689356 0.087992
6 6 0 -3.102535 -0.689356 0.087992
7 6 0 -0.670803 0.000000 0.588154
8 6 0 0.670803 0.000000 0.588154
9 6 0 3.102535 -0.689356 0.087992
10 6 0 3.102535 0.689356 0.087992
11 6 0 4.263579 -1.467018 -0.254874
12 6 0 4.263579 1.467018 -0.254874
13 6 0 5.436476 -0.680831 -0.613368
14 6 0 5.436476 0.680831 -0.613368
15 8 0 4.262291 -2.729652 -0.239440
16 8 0 4.262291 2.729652 -0.239440
17 1 0 6.330069 -1.237727 -0.886319
18 1 0 6.330069 1.237727 -0.886319
19 6 0 -4.263579 1.467018 -0.254874
20 6 0 -4.263579 -1.467018 -0.254874
21 6 0 -5.436476 0.680831 -0.613368
22 6 0 -5.436476 -0.680831 -0.613368
23 8 0 -4.262291 2.729652 -0.239440
24 8 0 -4.262291 -2.729652 -0.239440
25 1 0 -6.330069 1.237727 -0.886319
26 1 0 -6.330069 -1.237727 -0.886319
------
OS Q-TTF-Qdianion in DMSO; E (ωB97XD) = -2429.477577au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628116 -1.492178 0.698968
2 16 0 -1.628116 1.492178 0.698968
3 16 0 1.628115 -1.492178 0.698974
4 16 0 1.628115 1.492178 0.698974
5 6 0 -3.084572 0.689835 0.128706
6 6 0 -3.084572 -0.689835 0.128706
7 6 0 -0.671609 0.000000 0.717284
8 6 0 0.671607 0.000000 0.717287
9 6 0 3.084568 -0.689834 0.128708
10 6 0 3.084568 0.689834 0.128708
11 6 0 4.226913 -1.468276 -0.272190
12 6 0 4.226913 1.468276 -0.272190
13 6 0 5.379539 -0.681529 -0.686486
14 6 0 5.379539 0.681529 -0.686486
15 8 0 4.226881 -2.730559 -0.258577
16 8 0 4.226881 2.730559 -0.258577
17 1 0 6.258513 -1.235677 -1.004273
18 1 0 6.258513 1.235677 -1.004273
19 6 0 -4.226914 1.468279 -0.272190
20 6 0 -4.226914 -1.468279 -0.272190
21 6 0 -5.379537 0.681531 -0.686484
22 6 0 -5.379537 -0.681531 -0.686484
23 8 0 -4.226880 2.730565 -0.258577
24 8 0 -4.226880 -2.730565 -0.258577
25 1 0 -6.258511 1.235678 -1.004270
26 1 0 -6.258511 -1.235678 -1.004270
------
T Q-TTF-Qdianion in DMSO; E (B3LYP) = -2429.8428976 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.642649 -1.504381 0.310550
2 16 0 -1.642649 1.504381 0.310550
3 16 0 1.642649 -1.504381 0.310550
4 16 0 1.642649 1.504381 0.310550
5 6 0 -3.180798 0.687995 -0.011748
6 6 0 -3.180798 -0.687995 -0.011748
7 6 0 -0.676347 0.000000 0.301595
8 6 0 0.676347 0.000000 0.301595
9 6 0 3.180798 -0.687995 -0.011748
10 6 0 3.180798 0.687995 -0.011748
11 6 0 4.383238 -1.466590 -0.222262
12 6 0 4.383238 1.466590 -0.222262
13 6 0 5.583161 -0.686745 -0.445293
14 6 0 5.583161 0.686745 -0.445293
15 8 0 4.368165 -2.739428 -0.204076
16 8 0 4.368165 2.739428 -0.204076
17 1 0 6.502449 -1.242044 -0.613171
18 1 0 6.502449 1.242044 -0.613171
19 6 0 -4.383238 1.466590 -0.222262
20 6 0 -4.383238 -1.466590 -0.222262
21 6 0 -5.583161 0.686745 -0.445293
22 6 0 -5.583161 -0.686745 -0.445293
23 8 0 -4.368165 2.739428 -0.204076
24 8 0 -4.368165 -2.739428 -0.204076
25 1 0 -6.502449 1.242044 -0.613171
26 1 0 -6.502449 -1.242044 -0.613171
------
T Q-TTF-Qdianion in DMSO; E (PBE0) = -2428.3176294 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.628628 -1.492800 0.365898
2 16 0 -1.628628 1.492800 0.365898
3 16 0 1.628628 -1.492800 0.365898
4 16 0 1.628628 1.492800 0.365898
5 6 0 -3.146690 0.686252 0.004633
6 6 0 -3.146690 -0.686252 0.004633
7 6 0 -0.675615 0.000000 0.357541
8 6 0 0.675615 0.000000 0.357541
9 6 0 3.146690 -0.686252 0.004633
10 6 0 3.146690 0.686252 0.004633
11 6 0 4.339767 -1.464510 -0.229932
12 6 0 4.339767 1.464510 -0.229933
13 6 0 5.529763 -0.685095 -0.479035
14 6 0 5.529763 0.685095 -0.479035
15 8 0 4.322086 -2.729742 -0.208430
16 8 0 4.322086 2.729742 -0.208430
17 1 0 6.445965 -1.239830 -0.667108
18 1 0 6.445965 1.239830 -0.667108
19 6 0 -4.339767 1.464510 -0.229932
20 6 0 -4.339767 -1.464510 -0.229933
21 6 0 -5.529763 0.685095 -0.479035
22 6 0 -5.529763 -0.685095 -0.479035
23 8 0 -4.322086 2.729742 -0.208430
24 8 0 -4.322086 -2.729742 -0.208430
25 1 0 -6.445965 1.239830 -0.667108
26 1 0 -6.445965 -1.239830 -0.667108
------
T Q-TTF-Qdianion in DMSO; E (BHHLYP) = -2429.2900042 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627295 -1.491994 0.231866
2 16 0 -1.627295 1.491994 0.231866
3 16 0 1.627295 -1.491994 0.231866
4 16 0 1.627295 1.491994 0.231866
5 6 0 -3.163394 0.681007 -0.033165
6 6 0 -3.163394 -0.681007 -0.033165
7 6 0 -0.668951 0.000000 0.224816
8 6 0 0.668951 0.000000 0.224816
9 6 0 3.163394 -0.681007 -0.033165
10 6 0 3.163394 0.681007 -0.033165
11 6 0 4.362660 -1.453971 -0.210975
12 6 0 4.362660 1.453971 -0.210975
13 6 0 5.560818 -0.680653 -0.398517
14 6 0 5.560818 0.680653 -0.398517
15 8 0 4.344612 -2.711309 -0.196704
16 8 0 4.344612 2.711309 -0.196704
17 1 0 6.477255 -1.231393 -0.540116
18 1 0 6.477255 1.231393 -0.540116
19 6 0 -4.362660 1.453971 -0.210975
20 6 0 -4.362660 -1.453971 -0.210975
21 6 0 -5.560818 0.680653 -0.398517
22 6 0 -5.560818 -0.680653 -0.398517
23 8 0 -4.344612 2.711309 -0.196704
24 8 0 -4.344612 -2.711309 -0.196704
25 1 0 -6.477255 1.231393 -0.540116
26 1 0 -6.477255 -1.231393 -0.540116
------
T Q-TTF-Qdianion in DMSO; E (M06-2X) = -2429.3839133 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.624829 -1.499277 0.342444
2 16 0 -1.624829 1.499277 0.342444
3 16 0 1.624829 -1.499277 0.342444
4 16 0 1.624829 1.499277 0.342444
5 6 0 -3.149111 0.684308 0.003790
6 6 0 -3.149111 -0.684308 0.003790
7 6 0 -0.672668 0.000000 0.335393
8 6 0 0.672668 0.000000 0.335393
9 6 0 3.149111 -0.684308 0.003790
10 6 0 3.149111 0.684308 0.003790
11 6 0 4.345669 -1.464081 -0.224477
12 6 0 4.345669 1.464081 -0.224477
13 6 0 5.540497 -0.684239 -0.468197
14 6 0 5.540497 0.684239 -0.468197
15 8 0 4.325010 -2.726664 -0.203886
16 8 0 4.325010 2.726664 -0.203886
17 1 0 6.455637 -1.240575 -0.652574
18 1 0 6.455637 1.240575 -0.652574
19 6 0 -4.345669 1.464081 -0.224477
20 6 0 -4.345669 -1.464081 -0.224477
21 6 0 -5.540497 0.684239 -0.468197
22 6 0 -5.540497 -0.684239 -0.468197
23 8 0 -4.325010 2.726664 -0.203886
24 8 0 -4.325010 -2.726664 -0.203886
25 1 0 -6.455637 1.240575 -0.652574
26 1 0 -6.455637 -1.240575 -0.652574
------
T Q-TTF-Qdianion in DMSO; E (CAM-B3LYP) = -2429.4284783 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.627810 -1.500304 -0.145431
2 16 0 -1.627811 1.500304 -0.145431
3 16 0 1.627810 -1.500304 -0.145431
4 16 0 1.627811 1.500304 -0.145431
5 6 0 -3.187081 0.683318 -0.155350
6 6 0 -3.187081 -0.683318 -0.155350
7 6 0 -0.671723 0.000000 -0.145842
8 6 0 0.671723 0.000000 -0.145842
9 6 0 3.187081 -0.683318 -0.155350
10 6 0 3.187081 0.683318 -0.155350
11 6 0 4.403641 -1.458717 -0.161436
12 6 0 4.403641 1.458716 -0.161436
13 6 0 5.620911 -0.683100 -0.167316
14 6 0 5.620911 0.683099 -0.167316
15 8 0 4.381948 -2.724826 -0.161011
16 8 0 4.381948 2.724826 -0.161011
17 1 0 6.554000 -1.238843 -0.171737
18 1 0 6.554000 1.238843 -0.171737
19 6 0 -4.403641 1.458716 -0.161436
20 6 0 -4.403641 -1.458717 -0.161436
21 6 0 -5.620911 0.683099 -0.167316
22 6 0 -5.620911 -0.683100 -0.167316
23 8 0 -4.381948 2.724826 -0.161011
24 8 0 -4.381948 -2.724826 -0.161011
25 1 0 -6.554000 1.238843 -0.171737
26 1 0 -6.554000 -1.238843 -0.171737
------
T Q-TTF-Qdianion in DMSO; E (ωB97X) = -2429.5574221 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.622016 -1.497835 -0.157486
2 16 0 -1.622016 1.497835 -0.157486
3 16 0 1.622016 -1.497835 -0.157486
4 16 0 1.622016 1.497835 -0.157486
5 6 0 -3.179069 0.683461 -0.158689
6 6 0 -3.179069 -0.683461 -0.158689
7 6 0 -0.671760 0.000000 -0.156714
8 6 0 0.671760 0.000000 -0.156714
9 6 0 3.179069 -0.683461 -0.158689
10 6 0 3.179069 0.683461 -0.158689
11 6 0 4.397607 -1.461396 -0.159646
12 6 0 4.397607 1.461396 -0.159646
13 6 0 5.616323 -0.683463 -0.159888
14 6 0 5.616323 0.683463 -0.159888
15 8 0 4.374857 -2.726229 -0.160867
16 8 0 4.374857 2.726229 -0.160867
17 1 0 6.551423 -1.238917 -0.160270
18 1 0 6.551423 1.238917 -0.160270
19 6 0 -4.397607 1.461396 -0.159646
20 6 0 -4.397607 -1.461396 -0.159646
21 6 0 -5.616323 0.683463 -0.159888
22 6 0 -5.616323 -0.683463 -0.159888
23 8 0 -4.374857 2.726229 -0.160867
24 8 0 -4.374857 -2.726229 -0.160867
25 1 0 -6.551423 1.238917 -0.160270
26 1 0 -6.551423 -1.238917 -0.160270
------
T Q-TTF-Qdianion in DMSO; E (ωB97XD) = -2429.478655 au
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 16 0 -1.629478 -1.497065 0.327854
2 16 0 -1.629478 1.497065 0.327854
3 16 0 1.629478 -1.497065 0.327854
4 16 0 1.629478 1.497065 0.327854
5 6 0 -3.157709 0.684615 0.000267
6 6 0 -3.157709 -0.684615 0.000267
7 6 0 -0.672939 0.000000 0.322301
8 6 0 0.672939 0.000000 0.322301
9 6 0 3.157709 -0.684615 0.000267
10 6 0 3.157709 0.684615 0.000267
11 6 0 4.355173 -1.462857 -0.222613
12 6 0 4.355173 1.462857 -0.222613
13 6 0 5.550169 -0.683962 -0.459773
14 6 0 5.550169 0.683962 -0.459773
15 8 0 4.338434 -2.727004 -0.203915
16 8 0 4.338434 2.727004 -0.203914
17 1 0 6.468171 -1.237056 -0.638174
18 1 0 6.468171 1.237056 -0.638174
19 6 0 -4.355173 1.462857 -0.222613
20 6 0 -4.355173 -1.462857 -0.222613
21 6 0 -5.550169 0.683962 -0.459773
22 6 0 -5.550169 -0.683962 -0.459773
23 8 0 -4.338434 2.727004 -0.203915
24 8 0 -4.338434 -2.727004 -0.203914
25 1 0 -6.468171 1.237056 -0.638174
26 1 0 -6.468171 -1.237056 -0.638174
------