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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 | -152.9825520 | -153.3671539 | 0.3846019 | 0.0000000 | 153.3671539 | ||||||
cm-1 | 11803.0 | 12185.6 | -382.6 | ||||||||
eV | -4162.867 | 1.463 | -4161.404 | -4173.332 | 1.511 | -4171.822 | 10.466 | -0.047 | 10.418 | 0.000 | 4173.332 |