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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 CH3F+ (methyl fluoride cation)

2009091E

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.9085352     -139.3606420     0.4521068     0.0000000 139.3606420
cm-1   6918.2     8376.6     -1458.4      
eV -3779.893 0.858 -3779.036 -3792.196 1.039 -3791.157 12.302 -0.181 12.122 0.000 3792.196
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).