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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 | -184.1258992 | -184.6132940 | 0.4873948 | 0.0000000 | 184.6132940 | ||||||
cm-1 | 1927.9 | 2401.0 | -473.1 | ||||||||
eV | -5010.321 | 0.239 | -5010.081 | -5023.583 | 0.298 | -5023.286 | 13.263 | -0.059 | 13.204 | 0.000 | 5023.583 |