Accuracy

29 Trifluorobromomethane - benzene    148 29 Trifluorobromomethane - benzene

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

    

    #  Species Formula
   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 - methanethiolC7H9SBr
   145 26 Iodobenzenezene - methanethiolC7H9SI
   146 27 Bromomethane - benzeneC7H9Br
   147 28 Iodomethane - benzeneC7H9I
   148 29 Trifluorobromomethane - benzene C7H6F3Br
   149 30 Trifluoroiodomethane - benzeneC7H6F3I
   150 31 Trifluoromethanol - waterCH3O2F3
   151 32 Trichloromethanol - waterCH3O2Cl3
   152 33 HF - methanolCH5OF
   153 34 HCl - methanolCH5OCl
   154 35 HBr - methanolCH5OBr
   155 36 HI - methanolCH5OI
   156 37 HF - methylamineCH6NF
   157 38 HCl - methylamineCH6NCl
   158 39 methanol - fluoromethaneC2H7OF


ΔHf: -3.1 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
29 Trifluorobromomethane - benzene
 H=-3.121+"29 Trifluorobromomethane - benzene separated.mop" HR=CCSDT HWT=5
  H     0.00214419 +0   0.36104348 +0   0.02979971 +0
  C     0.01502059 +1   0.27478974 +0   1.10764802 +0
  C     1.22763266 +0   0.29665504 +1   1.79462943 +0
  C     1.24395883 +0   0.18370279 +0   3.18370393 +0
  C     0.04795821 +0   0.04891500 +0   3.88648458 +0
  C    -1.16513565 +0   0.02695435 +0   3.20021328 +0
  C    -1.18183208 +0   0.13982864 +0   1.81037659 +0
  H     2.15580791 +0   0.39917704 +0   1.24944159 +0
  H     2.18497934 +0   0.19859855 +0   3.71617076 +0
  H     0.06093466 +0  -0.04067276 +0   4.96401425 +0
  H    -2.09322060 +0  -0.07862896 +0   3.74512506 +0
  H    -2.12284544 +0   0.12325712 +0   1.27764580 +0
 Br    -0.26832591 +0  -3.19420902 +0   1.99445895 +0
  C     0.04999993 +0  -5.08919747 +0   1.92939117 +0
  F     0.07894960 +0  -5.51244134 +0   0.67185156 +0
  F     1.21198394 +0  -5.38399630 +0   2.49866448 +0
  F    -0.90998740 +0  -5.74374733 +0   2.57072174 +0