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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

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -39.9906000     -40.4437076     0.4531077     0.0000000 40.4437076
cm-1   7785.5     9464.0     -1678.5      
eV -1088.200 0.965 -1087.234 -1100.529 1.173 -1099.356 12.330 -0.208 12.122 0.000 1100.529
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).