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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 | -341.4633138 | -341.8129690 | 0.3496553 | 0.0000000 | 341.8129690 | ||||||
cm-1 | 2742.1 | 2691.0 | 51.1 | ||||||||
eV | -9291.689 | 0.340 | -9291.349 | -9301.204 | 0.334 | -9300.870 | 9.515 | 0.006 | 9.521 | 0.000 | 9301.204 |