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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)

2009091E

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -23.4208144     -23.8176458     0.3968313     0.0000000 23.8176458
cm-1   10118.3     10891.3     -773.0      
eV -637.313 1.255 -636.058 -648.111 1.350 -646.761 10.798 -0.096 10.702 0.000 648.111
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).