PM7 Accuracy

dipropyldithiocarbamic acid   2264 Dipropyldithiocarbamic acid

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    #  Species Formula
  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 disulfideC12H10S2
  2263 Diisopropyldithiocarbamic acidC7H15NS2
  2264 Dipropyldithiocarbamic acid C7H15NS2
  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
  2273 Met-met (Geo)C10H20N2O3S2
  2274 Diphenyl disulfoneC12H10O4S2


DHf: -3.6 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
Dipropyldithiocarbamic acid
 H=-3.63 HR=NIST
  N     0.00903747  1  -0.04468609  1  -0.03013419  1
  C     1.04836459  1   0.12906317  1   1.00768093  1
  C     0.41197779  1   0.26918155  1   2.40149270  1
  C     1.50626136  1   0.44840980  1   3.44960184  1
  C    -0.48989100  1   1.22042489  1  -0.59935347  1
  C     0.31997174  1   1.62535577  1  -1.84444285  1
  C    -0.20467797  1   2.94888693  1  -2.39175822  1
  C    -0.41675186  1  -1.25821107  1  -0.39874116  1
  S     0.11061565  1  -2.69301052  1   0.27377026  1
  S    -1.65043220  1  -1.32148001  1  -1.71968389  1
  H     1.76524864  1  -0.72820930  1   0.99461060  1
  H     1.65315272  1   1.03087719  1   0.76093088  1
  H    -0.19549783  1  -0.62959688  1   2.63584445  1
  H    -0.29093250  1   1.12129408  1   2.42481144  1
  H     2.12690011  1   1.32814991  1   3.24792776  1
  H     2.16795077  1  -0.42664653  1   3.49243138  1
  H     1.07549968  1   0.57471033  1   4.45054190  1
  H    -1.57674922  1   1.15882450  1  -0.83422488  1
  H    -0.41297533  1   2.01784820  1   0.17832585  1
  H     0.26405810  1   0.84046086  1  -2.62445811  1
  H     1.39405556  1   1.70955348  1  -1.59157463  1
  H    -1.25307876  1   2.87192546  1  -2.70512974  1
  H    -0.13614180  1   3.75385138  1  -1.65119772  1
  H     0.37015388  1   3.26684935  1  -3.27115272  1
  H    -1.84745283  1  -2.65452376  1  -1.76360403  1