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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 | -895.9497718 | -896.3013674 | 0.3515955 | 0.0000000 | 896.3013674 | ||||||
cm-1 | 3794.7 | 3278.5 | 516.2 | ||||||||
eV | -24380.033 | 0.470 | -24379.563 | -24389.601 | 0.406 | -24389.194 | 9.567 | 0.064 | 9.631 | 0.000 | 24389.601 |