Accuracy

12 Hexafluorobenzene - benzene    131 12 Hexafluorobenzene - benzene

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    #  Species Formula
   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 - benzeneC12H9F3
   131 12 Hexafluorobenzene - benzene C12H6F6
   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
   141 22 Chlorobenzenezene - trimethylamineC9H14NCl


ΔHf: -6.6 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
12 Hexafluorobenzene - benzene
 H=-6.551+"12 Hexafluorobenzene - benzene separated.mop" HR=CCSDT HWT=5
  F    -2.26832847 +0  -1.95820289 +0  -0.32302509 +0
  F    -2.70369058 +1   0.72555038 +0  -0.25311904 +0
  C     0.03997042 +0  -1.62064906 +1   0.00062753 +0
  C    -1.24671457 +0  -1.12233146 +0  -0.15818896 +0
  C    -1.46896063 +0   0.24828162 +0  -0.12344822 +0
  C    -0.40484318 +0   1.12011072 +0   0.06832179 +0
  C     0.88286916 +0   0.62230355 +0   0.22323999 +0
  C     1.10416428 +0  -0.74884205 +0   0.19224599 +0
  F    -0.62015774 +0   2.43073272 +0   0.11306011 +0
  F     1.90123229 +0   1.45642417 +0   0.39937748 +0
  F     0.25082153 +0  -2.93383649 +0  -0.01016912 +0
  F     2.33322385 +0  -1.22739058 +0   0.35478268 +0
  H    -1.71926562 +0  -1.31307060 +0   3.23511468 +0
  H    -2.11712042 +0   1.13156639 +0   3.25080709 +0
  C     0.40947808 +0  -1.12597989 +0   3.47677448 +0
  C    -0.88701361 +0  -0.63003723 +0   3.34208984 +0
  C    -1.11119046 +0   0.74639679 +0   3.35279068 +0
  C    -0.03941782 +0   1.62644268 +0   3.49961555 +0
  C     1.25637115 +0   1.13010074 +0   3.63484052 +0
  C     1.48110857 +0  -0.24578543 +0   3.62347923 +0
  H    -0.21365013 +0   2.69376691 +0   3.50737056 +0
  H     2.08758271 +0   1.81259382 +0   3.74642046 +0
  H     0.58363092 +0  -2.19377585 +0   3.47068929 +0
  H     2.48638039 +0  -0.63078507 +0   3.72709547 +0