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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

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -115.2731561     -115.6633182     0.3901622     0.0000000 115.6633182
cm-1   9927.4     10845.6     -918.3      
eV -3136.742 1.231 -3135.511 -3147.359 1.345 -3146.014 10.617 -0.114 10.503 0.000 3147.359
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).