PM7 Accuracy

Thiocyanogen   2266 Thiocyanogen

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    #  Species Formula
  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 acidC7H15NS2
  2265 S2(CN)2C2N2S2
  2266 Thiocyanogen C2N2S2
  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
  2275 FSSFF2S2
  2276 FSSF (Geo)F2S2


DHf: 82.3 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
Thiocyanogen
 H=82.3 HR=NIST
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54138586  1    0.0000000  0    0.0000000  0     1     0     0
  N     1.21205013  1  171.9362201  1    0.0000000  0     2     1     0
  S     1.70701090  1  148.5471880  1 -179.8526323  1     3     2     1
  C     1.69879611  1  104.6269217  1    3.1820126  1     4     3     2
  N     1.15730841  1  144.1199096  1 -179.9891288  1     5     3     4