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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 CH3NH2 (methyl amine)

2009091E

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -95.4961020     -95.8171699     0.3210679     0.0000000 95.8171699
cm-1   12994.1     13573.6     -579.5      
eV -2598.581 1.611 -2596.970 -2607.318 1.683 -2605.635 8.737 -0.072 8.665 0.000 2607.318
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).