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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 | -81.8329584 | -82.2920170 | 0.4590586 | 0.0000000 | 82.2920170 | ||||||
cm-1 | 2456.6 | 2164.2 | 292.4 | ||||||||
eV | -2226.788 | 0.305 | -2226.483 | -2239.280 | 0.268 | -2239.011 | 12.492 | 0.036 | 12.528 | 0.000 | 2239.280 |