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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 | -129.9300612 | -130.2984558 | 0.3683947 | -129.9148863 | 0.3835696 | ||||||
cm-1 | 2944.2 | 2959.6 | -15.4 | ||||||||
eV | -3535.577 | 0.365 | -3535.212 | -3545.601 | 0.367 | -3545.234 | 10.025 | -0.002 | 10.023 | -3535.164 | 10.437 |