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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 | -129.9389720 | -130.3115289 | 0.3725569 | 0.0000000 | 130.3115289 | ||||||
cm-1 | 2979.1 | 3025.7 | -46.6 | ||||||||
eV | -3535.819 | 0.369 | -3535.450 | -3545.957 | 0.375 | -3545.582 | 10.138 | -0.006 | 10.132 | 0.000 | 3545.957 |