PM7 Accuracy

di-tert-butyl disulfide   2260 Di-tert-butyl disulfide

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    #  Species Formula
  2250 2,3-Dithiabutane (Geo)C2H6S2
  2251 Ethanedithiol-1,2C2H6S2
  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 disulfide C8H18S2
  2261 DibutyldisulfideC8H18S2
  2262 Diphenyl disulfideC12H10S2
  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


DHf: -47.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Di-tert-butyl disulfide
 H=-47.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52332251  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52408051  1  110.4822290  1    0.0000000  0     2     1     0
  C     1.52887786  1  110.4869554  1  122.8060826  1     2     1     3
  S     1.87632331  1  111.3484635  1  114.3255260  1     2     1     4
  S     1.99260326  1  111.9705394  1   67.2987127  1     5     2     1
  C     1.87529186  1  112.0739862  1 -100.3052989  1     6     5     2
  C     1.52422568  1  110.1780192  1  -56.5197927  1     7     6     5
  C     1.52324775  1  111.5256997  1  123.0761833  1     7     6     8
  C     1.52920401  1  103.4123302  1  118.6211285  1     7     6     9
  H     1.09714566  1  112.4319075  1   55.0350306  1     1     2     3
  H     1.09719378  1  112.5023728  1  122.0847088  1     1     2    11
  H     1.09909608  1  110.6724795  1  119.1396516  1     1     2    12
  H     1.09817228  1  112.5155564  1 -177.2754117  1     3     2     1
  H     1.09795238  1  112.6121777  1  121.2270721  1     3     2    14
  H     1.09797169  1  110.8558215  1  119.2692872  1     3     2    15
  H     1.09806712  1  112.7023153  1   57.5072151  1     4     2     1
  H     1.09862064  1  112.6638128  1  121.9717977  1     4     2    17
  H     1.09868047  1  110.4355363  1  118.9348889  1     4     2    18
  H     1.09820502  1  112.5049717  1  -53.8173995  1     8     7     6
  H     1.09793651  1  112.6269681  1  121.2300203  1     8     7    20
  H     1.09793445  1  110.8559370  1  119.2935932  1     8     7    21
  H     1.09722689  1  112.4093079  1  -67.8618258  1     9     7     6
  H     1.09715074  1  112.5277567  1  122.1124762  1     9     7    23
  H     1.09907158  1  110.6593615  1  119.1396740  1     9     7    24
  H     1.09805304  1  112.6943122  1  -61.7558804  1    10     7     6
  H     1.09861680  1  112.6600589  1  121.9381006  1    10     7    26
  H     1.09852160  1  110.4535855  1  118.9378573  1    10     7    27