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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 | -10.4971194 | -10.9145960 | 0.4174766 | 0.0000000 | 10.9145960 | ||||||
cm-1 | 665.2 | 870.2 | -205.0 | ||||||||
eV | -285.641 | 0.082 | -285.559 | -297.001 | 0.108 | -296.893 | 11.360 | -0.025 | 11.335 | 0.000 | 297.001 |