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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 | -421.7510199 | -422.1765461 | 0.4255262 | 0.0000000 | 422.1765461 | ||||||
cm-1 | 602.4 | 572.3 | 30.1 | ||||||||
eV | -11476.429 | 0.075 | -11476.354 | -11488.008 | 0.071 | -11487.937 | 11.579 | 0.004 | 11.583 | 0.000 | 11488.008 |