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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 | -243.3413685 | -243.7203647 | 0.3789962 | 0.0000000 | 243.7203647 | ||||||
cm-1 | 2980.5 | 3961.0 | -980.5 | ||||||||
eV | -6621.655 | 0.370 | -6621.286 | -6631.968 | 0.491 | -6631.477 | 10.313 | -0.122 | 10.191 | 0.000 | 6631.968 |