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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 | -129.9203374 | -130.2913511 | 0.3710137 | 0.0000000 | 130.2913511 | ||||||
cm-1 | 3007.4 | 3104.9 | -97.5 | ||||||||
eV | -3535.312 | 0.373 | -3534.939 | -3545.408 | 0.385 | -3545.023 | 10.096 | -0.012 | 10.084 | 0.000 | 3545.408 |