Accuracy

06 Chloromethane - methane    125 06 Chloromethane - methane

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

    

    #  Species Formula
   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 - I2CH4I2
   124 05 Fluoromethane - methaneC2H7F
   125 06 Chloromethane - methane C2H7Cl
   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
   134 15 Iodomethane - formaldehydeC2H5OI
   135 16 Trifluorochloromethane - formaldehydeC2H2OF3Cl


ΔHf: -0.9 kcal/mol,     REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
  
 0SCF HTML
06 Chloromethane - methane
 H=-0.854+"06 Chloromethane - methane separated.mop" HR=CCSDT HWT=5
  C     0.05212531 +0  -0.03191951 +0   1.84066029 +0
 Cl    -1.49171580 +1   0.84720740 +0   1.75518468 +0
  H     0.81190911 +0   0.55472577 +1   1.33826465 +0
  H    -0.06781121 +0  -0.98927469 +0   1.34779271 +0
  H     0.31119730 +0  -0.17314379 +0   2.88320312 +0
  C     0.03975432 +0  -0.02060628 +0  -1.70731459 +0
  H    -0.03227671 +0   0.01104681 +0  -2.78993901 +0
  H    -0.82663718 +0  -0.53329696 +0  -1.30134597 +0
  H     0.94465898 +0  -0.54943951 +0  -1.42321990 +0
  H     0.06955271 +0   0.99169319 +0  -1.31657591 +0