Accuracy

04 Methane - I2    123 04 Methane - I2

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    #  Species Formula
   113 4b C70 catcherC130H28
   114 5a GLH mcyleC62H68N8O6
   115 5b BQ mcyleC64H66N6O6
   116 6a BuNH4 CB6C40H48N25O12
   117 6b PrNH4 CB6C39H46N25O12
   118 7a FECP CB7C60H72N30O14Fe
   119 7b ADOH CB7C52H58N28O15
   120 01 Methane - F2CH4F2
   121 02 Methane - Cl2CH4Cl2
   122 03 Methane - Br2CH4Br2
   123 04 Methane - I2 CH4I2
   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 - benzeneC12H6F6
   132 13 Chloromethane - formaldehydeC2H5OCl
   133 14 Bromomethane - formaldehydeC2H5OBr


ΔHf: -1.5 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
04 Methane - I2
 H=-1.532+"04 Methane - I2 separated.mop" HR=CCSDT HWT=5
  C    -0.03260300 +0  -0.24532900 +0  -0.03593300 +0
  I    -2.42100895 +1  -2.63834460 +0  -1.21109163 +0
  I    -4.19588795 +0  -4.41534960 +1  -2.08391363 +0
  H    -0.98055300 +0   0.25448100 +0  -0.21246800 +0
  H    -0.16012800 +0  -1.02022600 +0   0.71430800 +0
  H     0.69219300 +0   0.48018900 +0   0.32035700 +0
  H     0.32832300 +0  -0.68552000 +0  -0.96089500 +0