PM7 Accuracy

isopropyl tert-butyl disulfide   2259 Isopropyl tert-butyl disulfide

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    #  Species Formula
  2249 CH3SCH2SHC2H6S2
  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 disulfide C7H16S2
  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 disulfideC8H20N2S2
  2268 1,3-Dithiolan-2-oneC3H4OS2
  2269 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2


DHf: -39.9 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
Isopropyl tert-butyl disulfide
 H=-39.9 HR=NIST
  C    -0.08870157  1   0.10969300  1  -0.06984082  1
  C     0.80650163  1   0.12593099  1   1.15976597  1
  C    -0.51716299  1   1.51744203  1  -0.46395718  1
  S     0.81578076  1  -0.59832392  1  -1.53313970  1
  S     0.86939545  1  -2.58619200  1  -1.37020667  1
  C    -0.65424021  1  -3.36140497  1  -2.14267605  1
  C    -0.75789175  1  -2.97240510  1  -3.61220885  1
  C    -1.91033636  1  -2.94938797  1  -1.38293074  1
  C    -0.41430898  1  -4.86472684  1  -1.99983083  1
  H    -0.98982512  1  -0.51551491  1   0.12863460  1
  H     1.10006051  1  -0.88293540  1   1.47926692  1
  H     1.73226501  1   0.69424026  1   0.99717062  1
  H     0.29277327  1   0.59018142  1   2.01224208  1
  H     0.33535364  1   2.17252419  1  -0.68967391  1
  H    -1.18043905  1   1.52641838  1  -1.33924349  1
  H    -1.06840400  1   1.99539194  1   0.35833853  1
  H     0.15649625  1  -3.20637012  1  -4.17390813  1
  H    -0.95943112  1  -1.90299369  1  -3.75572110  1
  H    -1.57698570  1  -3.51399303  1  -4.10385922  1
  H    -1.84111721  1  -3.16657000  1  -0.30932324  1
  H    -2.14369826  1  -1.88391574  1  -1.49636009  1
  H    -2.78635851  1  -3.49828175  1  -1.75691176  1
  H    -0.33386703  1  -5.18413723  1  -0.95239733  1
  H     0.49463128  1  -5.19915579  1  -2.51727503  1
  H    -1.24811037  1  -5.43052952  1  -2.43701529  1