PM7 Accuracy

diphenyl disulfide   2262 Diphenyl disulfide

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    #  Species Formula
  2252 2,3-Dithiabutane (Geo)C2H6S2
  2253 Propane-1,3-dithiolC3H8S2
  2254 (C2H5S)2C4H10S2
  2255 1,4-ButanedithiolC4H10S2
  2256 3,6-DithiaoctaneC6H14S2
  2257 Dipropyl disulfideC6H14S2
  2258 Ethyl tert-butyl disulfideC6H14S2
  2259 Isopropyl tert-butyl disulfideC7H16S2
  2260 Di-tert-butyl disulfideC8H18S2
  2261 DibutyldisulfideC8H18S2
  2262 Diphenyl disulfide C12H10S2
  2263 Diisopropyldithiocarbamic acidC7H15NS2
  2264 Dipropyldithiocarbamic acidC7H15NS2
  2265 S2(CN)2C2N2S2
  2266 ThiocyanogenC2N2S2
  2267 Bis-diethylamino disulfideC8H20N2S2
  2268 1,3-Dithiolan-2-oneC3H4OS2
  2269 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2270 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2271 Cys-cys (Geo)C6H12N2O3S2
  2272 CYS-CYSC6H12N2O3S2


DHf: 58.2 kcal/mol,     REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
  
 UHF PM7
Diphenyl disulfide
 HR=WHSMC03 H=58.2
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  S     3.03667522  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.77375035  1   93.4779679  1    0.0000000  0     2     1     0
  C     1.39390694  1  118.5197326  1   75.8572649  1     3     2     1
  C     1.39407988  1  119.5017349  1  179.1563848  1     4     3     2
  C     1.39405167  1  120.0629254  1    0.1940186  1     5     4     3
  C     1.39407592  1  120.1217464  1   -0.2723010  1     6     5     4
  C     1.39332922  1  120.7446895  1  179.1330881  1     3     2     4
  C     1.39380677  1  122.3973756  1   17.8342149  1     1     2     3
  C     1.39407411  1  119.4927628  1 -135.3024596  1     9     1     2
  C     1.39398276  1  120.0540544  1    0.3429298  1    10     9     1
  C     1.39410291  1  120.1227321  1   -0.2865198  1    11    10     9
  C     1.39331776  1  103.8981840  1 -141.3685745  1     1     2     9
  S     2.01098740  1   34.0360348  1 -114.6644862  1     2     1     3
  H     1.09166082  1  121.1592954  1  179.7694033  1     4     3     5
  H     1.08855750  1  119.8559387  1  179.7936006  1     5     4     6
  H     1.08906479  1  119.9272445  1  179.9959335  1     6     5     7
  H     1.08826841  1  120.0381789  1 -179.9351020  1     7     6     5
  H     1.09155438  1  121.1052395  1    0.8367211  1     8     3     2
  H     1.09167953  1  121.1976733  1  179.9019374  1     9     1    10
  H     1.08853486  1  119.8766802  1  179.7678541  1    10     9    11
  H     1.08906172  1  119.9217714  1  179.9426920  1    11    10    12
  H     1.08824082  1  120.0266022  1  179.9867107  1    12    11    10
  H     1.09154303  1  121.1303796  1  -37.8972353  1    13     1     2