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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

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -139.2785961     -139.7424748     0.4638787     0.0000000 139.7424748
cm-1   6919.1     8317.6     -1398.6      
eV -3789.963 0.858 -3789.105 -3802.586 1.031 -3801.555 12.623 -0.173 12.449 0.000 3802.586
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).