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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 | -388.7888364 | -389.0633584 | 0.2745219 | 0.0000000 | 389.0633584 | ||||||
cm-1 | 465.6 | 400.2 | 65.5 | ||||||||
eV | -10579.482 | 0.058 | -10579.425 | -10586.952 | 0.050 | -10586.903 | 7.470 | 0.008 | 7.478 | 0.000 | 10586.952 |