PM7 Accuracy

dibutyldisulfide   2261 Dibutyldisulfide

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    #  Species Formula
  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 disulfideC7H16S2
  2260 Di-tert-butyl disulfideC8H18S2
  2261 Dibutyldisulfide C8H18S2
  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
  2270 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2271 Cys-cys (Geo)C6H12N2O3S2


DHf: -37.8 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
Dibutyldisulfide
 H=-37.85 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52805635  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53825911  1  110.6652516  1    0.0000000  0     2     1     0
  C     1.52597883  1  109.8028068  1 -179.7991281  1     3     2     1
  S     1.83892545  1  108.3433244  1  179.8082114  1     4     3     2
  S     1.99547507  1  108.4222089  1 -176.9054113  1     5     4     3
  C     1.83857423  1  108.4317799  1  -86.8070295  1     6     5     4
  C     1.52613717  1  108.2795181  1 -176.9185072  1     7     6     5
  C     1.53811819  1  109.7784038  1  179.8344726  1     8     7     6
  C     1.52822412  1  110.6474115  1 -179.9619473  1     9     8     7
  H     1.09593469  1  111.5302589  1  -60.0094660  1     1     2     3
  H     1.09599790  1  111.5145951  1  120.2232950  1     1     2    11
  H     1.09590678  1  111.2111202  1  119.8770786  1     1     2    12
  H     1.10629312  1  109.9994561  1  121.8193070  1     2     1     3
  H     1.10651639  1  109.9570898  1  116.3977217  1     2     1    14
  H     1.10893441  1  109.3103465  1  122.2261506  1     3     2     4
  H     1.10868046  1  109.3504928  1  115.4367356  1     3     2    16
  H     1.10428006  1  110.7481803  1  120.8915605  1     4     3     5
  H     1.10564784  1  110.6871000  1  118.3382362  1     4     3    18
  H     1.10565160  1  110.0303442  1  121.1356281  1     7     6     8
  H     1.10419004  1  110.1812640  1  117.5831023  1     7     6    20
  H     1.10855204  1  111.2610019  1  121.1586915  1     8     7     9
  H     1.10887610  1  111.1991421  1  117.7447064  1     8     7    22
  H     1.10649093  1  110.1012244  1  121.7339165  1     9     8    10
  H     1.10639208  1  110.0968662  1  116.5260874  1     9     8    24
  H     1.09593681  1  111.5173969  1  -60.2205720  1    10     9     8
  H     1.09601093  1  111.5232370  1  120.2043805  1    10     9    26
  H     1.09591039  1  111.2266003  1  119.8933011  1    10     9    27