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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 | -35.1755906 | -35.4821718 | 0.3065812 | 0.0000000 | 35.4821718 | ||||||
cm-1 | 3712.2 | 3370.1 | 342.1 | ||||||||
eV | -957.176 | 0.460 | -956.716 | -965.519 | 0.418 | -965.101 | 8.342 | 0.042 | 8.385 | 0.000 | 965.519 |