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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 | -15.3838463 | -15.7984981 | 0.4146518 | 0.0000000 | 15.7984981 | ||||||
cm-1 | 1594.3 | 2629.6 | -1035.3 | ||||||||
eV | -418.616 | 0.198 | -418.418 | -429.899 | 0.326 | -429.573 | 11.283 | -0.128 | 11.155 | 0.000 | 429.899 |