Supplementary
1. Optimized coordinates (Å) and vibrational frequencies for [Y2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Y 0.000000 0.000000 1.950532
2.Y 0.000000 0.000000 -1.950532
3.Cl 1.995087 0.000000 0.000000
4.Cl -0.997543 1.727796 0.000000
5.Cl -0.997543 -1.727796 0.000000
6.Cl 1.122766 1.944688 3.309786
7.Cl -2.245532 0.000000 -3.309786
8.Cl 1.122766 -1.944688 -3.309786
9.Cl 1.122766 -1.944688 3.309786
10.Cl 1.122766 1.944688 -3.309786
11.Cl -2.245532 0.000000 3.309786
2. Optimized coordinates (Å) and vibrational frequencies for [Y2I9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Y 0.000000 0.000000 2.145926
2.Y 0.000000 0.000000 -2.145926
3.I 2.330382 0.000000 0.000000
4.I -1.165191 2.018170 0.000000
5.I -1.165191 -2.018170 0.000000
6.I 1.289383 2.233276 3.725486
7.I -2.578765 0.000000 -3.725486
8.I 1.289383 -2.233276 -3.725486
9.I 1.289383 -2.233276 3.725486
10.I 1.289383 2.233276 -3.725486
11.I -2.578765 0.000000 3.725486
3 Optimized coordinates (Å) and vibrational frequencies for [Sc2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Sc 0.000000 0.000000 1.826343
2.Sc 0.000000 0.000000 -1.826343
3.Cl 1.919692 0.000000 0.000000
4.Cl -0.959846 1.662502 0.000000
5.Cl -0.959846 -1.662502 0.000000
6.Cl 1.056367 1.829682 3.110576
7.Cl -2.112735 0.000000 -3.110576
8.Cl 1.056367 -1.829682 -3.110576
9.Cl 1.056367 -1.829682 3.110576
10.Cl 1.056367 1.829682 -3.110576
11.Cl -2.112735 0.000000 3.110576
4 Optimized coordinates (Å) and vibrational frequencies for [Sc2Br9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Sc 0.000000 0.000000 1.912071
2.Sc 0.000000 0.000000 -1.912071
3.Br 2.055363 0.000000 0.000000
4.Br -1.027681 1.779996 0.000000
5.Br -1.027681 -1.779996 0.000000
6.Br 1.127760 1.953337 3.288559
7.Br -2.255519 0.000000 -3.288559
8.Br 1.127760 -1.953337 -3.288559
9.Br 1.127760 -1.953337 3.288559
10.Br 1.127760 1.953337 -3.288559
11.Br -2.255519 0.000000 3.288559
5. Optimized coordinates (Å) and vibrational frequencies for [Zr2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Zr 0.000000 0.000000 1.522851
2.Zr 0.000000 0.000000 -1.522851
3.Cl 2.122677 0.000000 0.000000
4.Cl -1.061339 1.838293 0.000000
5.Cl -1.061339 -1.838293 0.000000
6.Cl 1.075454 1.862740 2.947246
7.Cl -2.150907 0.000000 -2.947246
8.Cl 1.075454 -1.862740 -2.947246
9.Cl 1.075454 -1.862740 2.947246
10.Cl 1.075454 1.862740 -2.947246
11.Cl -2.150907 0.000000 2.947246
6. Optimized coordinates (Å) and vibrational frequencies for [Zr2I9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Zr 0.000000 0.000000 1.630847
2.Zr 0.000000 0.000000 -1.630847
3.I 2.441162 0.000000 0.000000
4.I -1.220581 2.114109 0.000000
5.I -1.220581 -2.114109 0.000000
6.I 1.221117 2.115037 3.354807
7.I -2.442235 0.000000 -3.354807
8.I 1.221117 -2.115037 -3.354807
9.I 1.221117 -2.115037 3.354807
10.I 1.221117 2.115037 -3.354807
11.I -2.442235 0.000000 3.354807
7. Optimized coordinates (Å) and vibrational frequencies for [V2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.V 0.000000 0.000000 1.324805
2.V 0.000000 0.000000 -1.324805
3.Cl 2.000585 0.000000 0.000000
4.Cl -1.000293 1.732558 0.000000
5.Cl -1.000293 -1.732558 0.000000
6.Cl 0.990370 1.715371 2.709878
7.Cl -1.980740 0.000000 -2.709878
8.Cl 0.990370 -1.715371 -2.709878
9.Cl 0.990370 -1.715371 2.709878
10.Cl 0.990370 1.715371 -2.709878
11.Cl -1.980740 0.000000 2.709878
8. Optimized coordinates (Å) and vibrational frequencies for [Nb2I9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Nb 0.000000 0.000000 1.406253
2.Nb 0.000000 0.000000 -1.406253
3.I 2.475689 0.000000 0.000000
4.I -1.237845 2.144010 0.000000
5.I -1.237845 -2.144010 0.000000
6.I 1.190027 2.061186 3.148247
7.I -2.380053 0.000000 -3.148247
8.I 1.190027 -2.061186 -3.148247
9.I 1.190027 -2.061186 3.148247
10.I 1.190027 2.061186 -3.148247
11.I -2.380053 0.000000 3.148247
9. Optimized coordinates (Å) and vibrational frequencies for [Cr2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Cr 0.000000 0.000000 1.492238
2.Cr 0.000000 0.000000 -1.492238
3.Cl 1.807176 0.000000 0.000000
4.Cl -0.903588 1.565060 0.000000
5.Cl -0.903588 -1.565060 0.000000
6.Cl 0.979218 1.696055 2.841477
7.Cl -1.958436 0.000000 -2.841477
8.Cl 0.979218 -1.696055 -2.841477
9.Cl 0.979218 -1.696055 2.841477
10.Cl 0.979218 1.696055 -2.841477
11.Cl -1.958436 0.000000 2.841477
10. Optimized coordinates (Å) and vibrational frequencies for [Mo2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Mo 0.000000 0.000000 1.179919
2.Mo 0.000000 0.000000 -1.179919
3.Cl 2.222371 0.000000 0.000000
4.Cl -1.111186 1.924630 0.000000
5.Cl -1.111186 -1.924630 0.000000
6.Cl 1.029821 1.783702 2.584381
7.Cl -2.059642 0.000000 -2.584381
8.Cl 1.029821 -1.783702 -2.584381
9.Cl 1.029821 -1.783702 2.584381
10.Cl 1.029821 1.783702 -2.584381
11.Cl -2.059642 0.000000 2.584381
11. Optimized coordinates (Å) and vibrational frequencies for [Ru2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Ru 0.000000 0.000000 1.386388
2.Ru 0.000000 0.000000 -1.386388
3.Cl 1.955211 0.000000 0.000000
4.Cl -0.977606 1.693263 0.000000
5.Cl -0.977606 -1.693263 0.000000
6.Cl 0.995911 1.724969 2.775934
7.Cl -1.991822 0.000000 -2.775934
8.Cl 0.995911 -1.724969 -2.775934
9.Cl 0.995911 -1.724969 2.775934
10.Cl 0.995911 1.724969 -2.775934
11.Cl -1.991822 0.000000 2.775934
12. Optimized coordinates (Å) and vibrational frequencies for [Rh2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Rh 0.000000 0.000000 1.611980
2.Rh 0.000000 0.000000 -1.611980
3.Cl 1.805090 0.000000 0.000000
4.Cl -0.902545 1.563254 0.000000
5.Cl -0.902545 -1.563254 0.000000
6.Cl 0.987466 1.710342 2.963158
7.Cl -1.974933 0.000000 -2.963158
8.Cl 0.987466 -1.710342 -2.963158
9.Cl 0.987466 -1.710342 2.963158
10.Cl 0.987466 1.710342 -2.963158
11.Cl -1.974933 0.000000 2.963158
13. Optimized coordinates (Å) and vibrational frequencies for [Ti2I9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Ti 0.000000 0.000000 1.575930
2.Ti 0.000000 0.000000 -1.575930
3.I -1.156475 2.003074 0.000000
4.I -1.156475 -2.003074 0.000000
5.I 2.312950 0.000000 0.000000
6.I -2.352401 0.000000 3.262861
7.I 1.176201 -2.037239 -3.262861
8.I 1.176201 2.037239 -3.262861
9.I 1.176201 2.037239 3.262861
10.I -2.352401 0.000000 -3.262861
11.I 1.176201 -2.037239 3.262861
14. Optimized coordinates (Å) and vibrational frequencies for [Ti2Cl9]3- complex (restricted SO ZORA BP89/TZ2P level)
1.Ti 0.000000 0.000000 1.450142
2.Ti 0.000000 0.000000 -1.450142
3.Cl 1.997536 0.000000 0.000000
4.Cl -0.998768 1.729917 0.000000
5.Cl -0.998768 -1.729917 0.000000
6.Cl 1.015124 1.758247 2.823637
7.Cl -2.030249 0.000000 -2.823637
8.Cl 1.015124 -1.758247 -2.823637
9.Cl 1.015124 -1.758247 2.823637
10.Cl 1.015124 1.758247 -2.823637
11.Cl -2.030249 0.000000 2.823637