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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 | -895.5606163 | -895.9287775 | 0.3681612 | 0.0000000 | 895.9287775 | ||||||
cm-1 | 3738.7 | 3219.4 | 519.3 | ||||||||
eV | -24369.444 | 0.464 | -24368.980 | -24379.462 | 0.399 | -24379.063 | 10.018 | 0.064 | 10.083 | 0.000 | 24379.462 |