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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 CH3OH+ (Methyl alcohol cation)

2009091E

CCD/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 -115.1394583     -115.5440221     0.4045637     0.0000000 115.5440221
cm-1   10155.8     10929.4     -773.6      
eV -3133.104 1.259 -3131.845 -3144.113 1.355 -3142.758 11.009 -0.096 10.913 0.000 3144.113
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).