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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CH4 (Methane)

2009091E

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -39.9272588     -40.3893618     0.4621029     0.0000000 40.3893618
cm-1   8178.7     9466.0     -1287.2      
eV -1086.476 1.014 -1085.462 -1099.050 1.174 -1097.877 12.574 -0.160 12.415 0.000 1099.050
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).