Supplement 2 the Thermochemistry Data in Hartrees (The Molecular Energies (U0K), the Corrections

Supplement 2 The thermochemistry data in Hartrees (the molecular energies (U0K), the corrections of enthalpies (Hcorr), the corrections of Gibbs free energies (Gcorr), standard enthalpies (H298.15 K), and Gibbs free energies (G298.15 K)) of the reactants, intermediates, transition states and products at dual levels of G3(MP2)//B3PW91

Species
(symmetry, state) / G3MP2 energies(Hartrees)
U0 K / Hcorr / Gcorr / H298.15 K / G298.15 K
CH3SS(Cs,2A'') / -835.318631 / 0.005365 / -0.028383 / -835.313266 / -835.347014
CN(C¥v,2S) / -92.599103 / 0.003777 / -0.005680 / -92.595326 / -92.604784
CH2SS(C1,1A) / -834.707890 / 0.004762 / -0.027422 / -834.703128 / -834.735312
HCN(C¥v,1S) / -93.299404 / 0.003962 / -0.005985 / -93.295443 / -93.305389
HNC(C¥v,1S) / -93.276602 / 0.004260 / -0.006634 / -93.272342 / -93.283237
IM1(C1,1A) / -928.050624 / 0.007700 / -0.034065 / -928.042925 / -928.084689
IM2(C1,1A) / -927.982961 / 0.007901 / -0.031960 / -927.975060 / -928.014921
IM3(C1,1A) / -928.009550 / 0.007847 / -0.032332 / -928.001703 / -928.041881
IM4(C1,1A) / -928.011265 / 0.007459 / -0.031555 / -928.003806 / -928.042820
IM5(C1,1A) / -927.983292 / 0.007690 / -0.031829 / -927.975602 / -928.015121
IM6(C1,1A) / -928.011265 / 0.007459 / -0.031555 / -928.003806 / -928.042820
IM7(C1,1A) / -927.888074 / 0.007797 / -0.032207 / -927.880277 / -927.920281
IM8(C1,1A) / -927.938714 / 0.008251 / -0.032632 / -927.930463 / -927.971347
IM9(C1,1A) / -927.938963 / 0.008422 / -0.033054 / -927.930540 / -927.972017
TS1(C1,1A) / -927.933066 / 0.007514 / -0.032072 / -927.925552 / -927.965137
TS2(C1,1A) / -927.968697 / 0.007133 / -0.031861 / -927.961564 / -928.000557
TS3(C1,1A) / -927.977567 / 0.007553 / -0.031979 / -927.970014 / -928.009546
TS4(C1,1A) / -927.883103 / 0.007454 / -0.031586 / -927.875649 / -927.914689
TS5(C1,1A) / -927.982625 / 0.007481 / -0.031852 / -927.975144 / -928.014477
TS6(C1,1A) / -927.962724 / 0.006995 / -0.031098 / -927.955729 / -927.993822
TS7(C1,1A) / -927.955684 / 0.007467 / -0.031747 / -927.948218 / -927.987431
TS8(C1,1A) / -927.963773 / 0.006796 / -0.030555 / -927.956977 / -927.994328
TS9(C1,1A) / -927.961017 / 0.006686 / -0.030762 / -927.954331 / -927.991779
TS10(C1,1A) / -927.956374 / 0.006701 / -0.030383 / -927.949673 / -927.986757
TS11(C1,1A) / -927.899774 / 0.007343 / -0.031471 / -927.892431 / -927.931245
TS12(C1,1A) / -927.869510 / 0.008208 / -0.033796 / -927.861302 / -927.903306
TS13(C1,1A) / -927.847061 / 0.007342 / -0.031377 / -927.839720 / -927.878438
TS14(C1,1A) / -927.934377 / 0.007872 / -0.033248 / -927.926506 / -927.967625
TS15(C1,1A) / -927.931565 / 0.007939 / -0.032589 / -927.923626 / -927.964154
TS16(C1,1A) / -927.878113 / 0.007991 / -0.034008 / -927.870122 / -927.912121
TS17(C1,1A) / -927.897383 / 0.007901 / -0.033252 / -927.889482 / -927.930635