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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 | -243.2471728 | -243.6373898 | 0.3902170 | 0.0000000 | 243.6373898 | ||||||
cm-1 | 3919.1 | 3861.0 | 58.0 | ||||||||
eV | -6619.092 | 0.486 | -6618.606 | -6629.711 | 0.479 | -6629.232 | 10.618 | 0.007 | 10.626 | 0.000 | 6629.711 |