Accuracy

11 Trifluorobenzene - benzene    130 11 Trifluorobenzene - benzene

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    #  Species Formula
   120 01 Methane - F2CH4F2
   121 02 Methane - Cl2CH4Cl2
   122 03 Methane - Br2CH4Br2
   123 04 Methane - I2CH4I2
   124 05 Fluoromethane - methaneC2H7F
   125 06 Chloromethane - methaneC2H7Cl
   126 07 Trifluoromethane - methaneC2H5F3
   127 08 Trichloromethane - methaneC2H5Cl3
   128 09 Fluoromethane dimerC2H6F2
   129 10 Chloromethane dimerC2H6Cl2
   130 11 Trifluorobenzene - benzene C12H9F3
   131 12 Hexafluorobenzene - benzeneC12H6F6
   132 13 Chloromethane - formaldehydeC2H5OCl
   133 14 Bromomethane - formaldehydeC2H5OBr
   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


ΔHf: -4.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
11 Trifluorobenzene - benzene
 H=-4.895+"11 Trifluorobenzene - benzene separated.mop" HR=CCSDT HWT=5
  F    -1.91407403 +0  -1.17120803 +0  -0.11067271 +0
  H    -2.18066473 +1   1.39893831 +0  -0.40937537 +0
  C     0.37344660 +0  -0.77685632 +1   0.21304843 +0
  C    -0.90110555 +0  -0.29571351 +0  -0.03834217 +0
  C    -1.17859084 +0   1.05107584 +0  -0.21531735 +0
  C    -0.11121530 +0   1.93058816 +0  -0.12772525 +0
  C     1.18743847 +0   1.51731790 +0   0.12348248 +0
  C     1.39420966 +0   0.15658471 +0   0.29036708 +0
  F    -0.34666519 +0   3.24232846 +0  -0.28842003 +0
  H     2.00041179 +0   2.22285614 +0   0.18925472 +0
  H     0.55953893 +0  -1.82833366 +0   0.36028592 +0
  F     2.63900619 +0  -0.27402136 +0   0.54129164 +0
  H    -1.98272790 +0  -2.22971081 +0   3.30275159 +0
  H    -2.44948940 +0   0.19367356 +0   3.12349055 +0
  C     0.12758103 +0  -1.95960281 +0   3.61462247 +0
  C    -1.17573805 +0  -1.51581914 +0   3.39596884 +0
  C    -1.43842973 +0  -0.15060391 +0   3.29446213 +0
  C    -0.39887938 +0   0.77055618 +0   3.41225791 +0
  C     0.90415973 +0   0.32596738 +0   3.63027208 +0
  C     1.16783030 +0  -1.03903325 +0   3.73196994 +0
  H    -0.60295510 +0   1.82987109 +0   3.33269075 +0
  H     1.71148136 +0   1.04027933 +0   3.72012496 +0
  H     0.33141833 +0  -3.01885219 +0   3.69621067 +0
  H     2.17935505 +0  -1.38291917 +0   3.89951270 +0