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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 (Methyl fluoride)

2009091E

PBEPBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -139.1938781     -139.6392662     0.4453881     0.0000000 139.6392662
cm-1   6998.3     8271.4     -1273.2      
eV -3787.658 0.868 -3786.790 -3799.778 1.026 -3798.752 12.120 -0.158 11.962 0.000 3799.778
A scaling factor of 0.9918 was used for the vibrational zero-point energy (VZPE).