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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 | -94.0941351 | -94.4737301 | 0.3795950 | 0.0000000 | 94.4737301 | ||||||
cm-1 | 7826.9 | 8381.1 | -554.2 | ||||||||
eV | -2560.432 | 0.970 | -2559.461 | -2570.761 | 1.039 | -2569.722 | 10.329 | -0.069 | 10.261 | 0.000 | 2570.761 |