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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 | -891.8399558 | -892.2396455 | 0.3996897 | 0.0000000 | 892.2396455 | ||||||
cm-1 | 3355.1 | 2951.0 | 404.1 | ||||||||
eV | -24268.199 | 0.416 | -24267.783 | -24279.075 | 0.366 | -24278.710 | 10.876 | 0.050 | 10.926 | 0.000 | 24279.075 |