Accuracy

25 Bromobenzenezene - methanethiol    144 25 Bromobenzenezene - methanethiol

(Previous)     (Back)     (Next)         Geometry from the BEGDB - the Benchmark Energy and Geometry Database

    

    #  Species Formula
   134 15 Iodomethane - formaldehydeC2H5OI
   135 16 Trifluorochloromethane - formaldehydeC2H2OF3Cl
   136 17 Trifluorobromomethane - formaldehydeC2H2OF3Br
   137 18 Trifluoroiodomethane - formaldehydeC2H2OF3I
   138 19 Chlorobenzenezene - acetoneC9H11OCl
   139 20 Bromobenzenezene - acetoneC9H11OBr
   140 21 Iodobenzenezene - acetoneC9H11OI
   141 22 Chlorobenzenezene - trimethylamineC9H14NCl
   142 23 Bromobenzenezene - trimethylamineC9H14NBr
   143 24 Iodobenzenezene - trimethylamineC9H14NI
   144 25 Bromobenzenezene - methanethiol C7H9SBr
   145 26 Iodobenzenezene - methanethiolC7H9SI
   146 27 Bromomethane - benzeneC7H9Br
   147 28 Iodomethane - benzeneC7H9I
   148 29 Trifluorobromomethane - benzeneC7H6F3Br
   149 30 Trifluoroiodomethane - benzeneC7H6F3I
   150 31 Trifluoromethanol - waterCH3O2F3
   151 32 Trichloromethanol - waterCH3O2Cl3
   152 33 HF - methanolCH5OF
   153 34 HCl - methanolCH5OCl
   154 35 HBr - methanolCH5OBr


ΔHf: -2.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
25 Bromobenzenezene - methanethiol
 H=-2.474+"25 Bromobenzenezene - methanethiol separated.mop" HR=CCSDT HWT=5
  C    -0.18983318 +0  -0.64539644 +0   0.06980776 +0
  C     1.12163632 +1  -0.35406558 +0   0.43909651 +0
  C     1.48652095 +0   0.96257263 +1   0.71210723 +0
  C     0.54932939 +0   1.98920932 +0   0.61786896 +0
  C    -0.75762714 +0   1.68186263 +0   0.24685691 +0
  C    -1.13819046 +0   0.37055182 +0  -0.02858233 +0
 Br    -2.03846278 +0   3.07045984 +0   0.11516543 +0
  H     1.85293525 +0  -1.14643470 +0   0.51411920 +0
  H     0.82504872 +0   3.01217699 +0   0.82938547 +0
  H     2.50225977 +0   1.19643356 +0   1.00031733 +0
  H    -2.15714019 +0   0.15160816 +0  -0.31318147 +0
  H    -0.48082049 +0  -1.66498363 +0  -0.14291842 +0
  S    -4.15744347 +0   5.72958438 +0  -0.87876113 +0
  H    -4.82379143 +0   4.79608947 +0  -1.56343334 +0
  C    -2.82833852 +0   5.97059305 +0  -2.09118951 +0
  H    -2.16757729 +0   6.72235664 +0  -1.66862182 +0
  H    -2.26495481 +0   5.05483590 +0  -2.24019850 +0
  H    -3.21852490 +0   6.33744771 +0  -3.03508706 +0