Accuracy

diphenyl disulfide   2259 Diphenyl disulfide

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    #  Species Formula
  2249 2,3-Dithiabutane (Geo)C2H6S2
  2250 Propane-1,3-dithiolC3H8S2
  2251 (C2H5S)2C4H10S2
  2252 1,4-ButanedithiolC4H10S2
  2253 3,6-DithiaoctaneC6H14S2
  2254 Dipropyl disulfideC6H14S2
  2255 Ethyl tert-butyl disulfideC6H14S2
  2256 Isopropyl tert-butyl disulfideC7H16S2
  2257 Di-tert-butyl disulfideC8H18S2
  2258 DibutyldisulfideC8H18S2
  2259 Diphenyl disulfide C12H10S2
  2260 Diisopropyldithiocarbamic acidC7H15NS2
  2261 Dipropyldithiocarbamic acidC7H15NS2
  2262 S2(CN)2C2N2S2
  2263 ThiocyanogenC2N2S2
  2264 Bis-diethylamino disulfideC8H20N2S2
  2265 1,3-Dithiolan-2-oneC3H4OS2
  2266 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2267 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2268 Cys-cys (Geo)C6H12N2O3S2
  2269 CYS-CYSC6H12N2O3S2


ΔHf: 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