PM7 Accuracy

diisopropyldithiocarbamic acid   2263 Diisopropyldithiocarbamic acid

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    #  Species Formula
  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 disulfideC8H18S2
  2261 DibutyldisulfideC8H18S2
  2262 Diphenyl disulfideC12H10S2
  2263 Diisopropyldithiocarbamic acid C7H15NS2
  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
  2271 Cys-cys (Geo)C6H12N2O3S2
  2272 CYS-CYSC6H12N2O3S2
  2273 Met-met (Geo)C10H20N2O3S2


DHf: -4.3 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
Diisopropyldithiocarbamic acid
 H=-4.28 HR=NIST
  N     0.00969527  1   0.02328501  1   0.01648041  1
  C     1.44156971  1   0.43521127  1   0.13662898  1
  C     1.65610342  1   1.49135721  1   1.22644457  1
  H     1.51044398  1   1.10557652  1   2.23968173  1
  C    -0.79865101  1  -0.28884576  1   1.22340030  1
  C    -1.40323956  1   0.98775034  1   1.82975670  1
  H    -1.65699034  1   1.73365353  1   1.06759800  1
  C    -0.50654023  1  -0.12634632  1  -1.22178159  1
  S    -2.27609944  1  -0.23874804  1  -1.53325793  1
  S     0.37161665  1  -0.22176269  1  -2.63108716  1
  C     2.36746162  1  -0.77184618  1   0.33086653  1
  H     1.72665177  1   0.93503085  1  -0.84213729  1
  H     0.98572100  1   2.34826767  1   1.09058926  1
  H     2.68558085  1   1.87222515  1   1.17477474  1
  H    -2.82414480  1   0.21492804  1  -0.40023071  1
  H     2.01307199  1  -1.64650908  1  -0.23142410  1
  H    -1.64161508  1  -0.97263415  1   0.90918408  1
  C    -0.02310474  1  -1.08428648  1   2.28092145  1
  H    -0.71659268  1   1.47921961  1   2.52869015  1
  H    -2.31598692  1   0.75734060  1   2.39183821  1
  H     2.47214443  1  -1.06866246  1   1.37732265  1
  H     3.37313154  1  -0.54221612  1  -0.04656898  1
  H     0.79466658  1  -0.51467305  1   2.73557806  1
  H     0.40527885  1  -2.00145245  1   1.85519126  1
  H    -0.69510733  1  -1.38383064  1   3.09559019  1