PM7 Accuracy

bis-diethylamino disulfide   2267 Bis-diethylamino disulfide

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    #  Species Formula
  2257 Dipropyl disulfideC6H14S2
  2258 Ethyl tert-butyl disulfideC6H14S2
  2259 Isopropyl tert-butyl disulfideC7H16S2
  2260 Di-tert-butyl disulfideC8H18S2
  2261 DibutyldisulfideC8H18S2
  2262 Diphenyl disulfideC12H10S2
  2263 Diisopropyldithiocarbamic acidC7H15NS2
  2264 Dipropyldithiocarbamic acidC7H15NS2
  2265 S2(CN)2C2N2S2
  2266 ThiocyanogenC2N2S2
  2267 Bis-diethylamino disulfide C8H20N2S2
  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
  2273 Met-met (Geo)C10H20N2O3S2
  2274 Diphenyl disulfoneC12H10O4S2
  2275 FSSFF2S2
  2276 FSSF (Geo)F2S2
  2277 SSF2 (Geo)F2S2


DHf: -16.8 kcal/mol,     REF: Reference faulty
  
 PM7
Bis-diethylamino disulfide
 H=-16.8 HR=CP1962
  C    -0.05157804  1   0.10205745  1   0.08666482  1
  C     1.43664185  1  -0.24437854  1  -0.05006176  1
  N     2.33868282  1   0.89307559  1  -0.26507306  1
  S     2.52229448  1   1.46187933  1  -1.89367843  1
  S     1.00267163  1   2.16754121  1  -2.87008053  1
  N     0.61034279  1   3.84294773  1  -2.88493465  1
  C     1.54113450  1   4.78574951  1  -3.50658633  1
  C     2.88158501  1   5.00086095  1  -2.79031146  1
  H     1.01815691  1   5.76631514  1  -3.61075964  1
  H     1.73467347  1   4.43071098  1  -4.54985530  1
  H     1.78481165  1  -0.76610903  1   0.87509831  1
  H     1.57898770  1  -0.98083737  1  -0.87641638  1
  C     2.31350270  1   1.88804691  1   0.81818629  1
  C     3.57810214  1   2.75399789  1   0.80338949  1
  H     2.26563216  1   1.33463659  1   1.78783220  1
  H     1.40397147  1   2.53073032  1   0.78608772  1
  C    -0.26567274  1   4.37070461  1  -1.83882287  1
  C     0.41706936  1   4.87748987  1  -0.56213678  1
  H    -1.01764959  1   3.58998026  1  -1.57224009  1
  H    -0.85277329  1   5.20714204  1  -2.29507343  1
  H    -0.47320829  1   0.47749845  1  -0.85253529  1
  H    -0.22742850  1   0.86213193  1   0.85330126  1
  H    -0.63052867  1  -0.78560944  1   0.36380018  1
  H     3.56310283  1   4.15392334  1  -2.93147400  1
  H     2.75671030  1   5.14235448  1  -1.71299535  1
  H     3.38895555  1   5.88846844  1  -3.18359458  1
  H     3.54049586  1   3.53257443  1   0.03407428  1
  H     4.47077683  1   2.14290678  1   0.60418497  1
  H     3.72492439  1   3.24689867  1   1.77015523  1
  H     0.96861078  1   5.80708935  1  -0.74047983  1
  H     1.12577653  1   4.14612521  1  -0.15858610  1
  H    -0.32541382  1   5.08132964  1   0.21791520  1