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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -388.2203837 | -388.4868628 | 0.2664790 | 0.0000000 | 388.4868628 | ||||||
cm-1 | 423.1 | 354.8 | 68.3 | ||||||||
eV | -10564.014 | 0.052 | -10563.961 | -10571.265 | 0.044 | -10571.221 | 7.251 | 0.008 | 7.260 | 0.000 | 10571.265 |