Accuracy

dibutyldisulfide   2258 Dibutyldisulfide

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    #  Species Formula
  2248 Ethanedithiol-1,2C2H6S2
  2249 2,3-Dithiabutane (Geo)C2H6S2
  2250 Propane-1,3-dithiolC3H8S2
  2251 (C2H5S)2C4H10S2
  2252 1,4-ButanedithiolC4H10S2
  2253 3,6-DithiaoctaneC6H14S2
  2254 Dipropyl disulfideC6H14S2
  2255 Ethyl tert-butyl disulfideC6H14S2
  2256 Isopropyl tert-butyl disulfideC7H16S2
  2257 Di-tert-butyl disulfideC8H18S2
  2258 Dibutyldisulfide C8H18S2
  2259 Diphenyl disulfideC12H10S2
  2260 Diisopropyldithiocarbamic acidC7H15NS2
  2261 Dipropyldithiocarbamic acidC7H15NS2
  2262 S2(CN)2C2N2S2
  2263 ThiocyanogenC2N2S2
  2264 Bis-diethylamino disulfideC8H20N2S2
  2265 1,3-Dithiolan-2-oneC3H4OS2
  2266 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2267 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2268 Cys-cys (Geo)C6H12N2O3S2


ΔHf: -37.9 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
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