Accuracy

diphenyl sulfide   2105 Diphenyl sulfide

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    #  Species Formula
  2095 Butyl ethyl sulfideC6H14S
  2096 Methyl pentyl sulfideC6H14S
  2097 Methyl phenyl sulfideC7H8S
  2098 ToluenethiolC7H8S
  2099 3(tert-Butyl)-1-propeneC7H14S
  2100 1-HeptanethiolC7H16S
  2101 Benzyl methyl sulfideC8H10S
  2102 Ethyl phenyl sulfideC8H10S
  2103 Di-tert-butyl sulfideC8H18S
  2104 Diisobutyl sulfideC8H18S
  2105 Diphenyl sulfide C12H10S
  2106 Sulfur nitride (Geo)NS
  2107 Sulfur nitrideNS
  2108 Hydrogen isothiocyanateHCNS
  2109 Methyl isothiocyanate (Geo)C2H3NS
  2110 Methyl isothiocyanateC2H3NS
  2111 Methyl thiocyanateC2H3NS
  2112 EthanethioamideC2H5NS
  2113 4-MethylthiazoleC4H5NS
  2114 BenzothiazoleC7H5NS
  2115 BenzenecarbothioamideC7H8NS


ΔHf: 55.3 kcal/mol,     REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
  
 PM7
Diphenyl sulfide
 HR=WHSMC03 H=55.3
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     1.76952562 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.76967042 +1  115.7549966 +1    0.0000000 +0     2     1     0
  C     1.38886185 +1  127.8648689 +1   -0.2451477 +1     3     2     1
  C     1.39634375 +1  120.0599405 +1  179.9961897 +1     4     3     2
  C     1.39082134 +1  120.3165644 +1    0.0075412 +1     5     4     3
  C     1.39566715 +1  119.6035186 +1   -0.0000548 +1     6     5     4
  C     1.39069452 +1  120.3257261 +1   -0.0029868 +1     7     6     5
  C     1.40179168 +1  112.2686420 +1  179.8699211 +1     1     2     3
  C     1.39077969 +1  119.9158057 +1  179.9810368 +1     9     1     2
  C     1.39563703 +1  120.3191125 +1   -0.0076211 +1    10     9     1
  C     1.39082759 +1  119.5987186 +1   -0.0072407 +1    11    10     9
  C     1.38888062 +1  127.9596134 +1  179.9426848 +1     1     2     9
  H     1.09069331 +1  121.7643222 +1  179.9724990 +1     4     3     5
  H     1.08897093 +1  119.5865298 +1  179.9974827 +1     5     4     6
  H     1.08764577 +1  120.3174763 +1 -179.9993333 +1     6     5     7
  H     1.08897523 +1  119.8473893 +1 -179.9982922 +1     7     6     8
  H     1.09217705 +1  118.8038508 +1 -179.9936748 +1     8     7     6
  H     1.09225278 +1  121.3273413 +1  179.9938139 +1     9     1    10
  H     1.08892419 +1  119.8130442 +1 -179.9982602 +1    10     9    11
  H     1.08760986 +1  120.0832988 +1 -179.9987455 +1    11    10    12
  H     1.08901202 +1  120.0964053 +1 -179.9952503 +1    12    11    10
  H     1.09073819 +1  121.7385580 +1   -0.0037193 +1    13     1     2