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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 | -138.6115119 | -138.9479545 | 0.3364427 | 0.0000000 | 138.9479545 | ||||||
cm-1 | 5696.1 | 5204.6 | 491.5 | ||||||||
eV | -3771.811 | 0.706 | -3771.105 | -3780.966 | 0.645 | -3780.321 | 9.155 | 0.061 | 9.216 | 0.000 | 3780.966 |