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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 | -29.1964895 | -29.6104466 | 0.4139570 | 0.0000000 | 29.6104466 | ||||||
cm-1 | 297.9 | 271.9 | 26.0 | ||||||||
eV | -794.477 | 0.037 | -794.440 | -805.741 | 0.034 | -805.708 | 11.264 | 0.003 | 11.268 | 0.000 | 805.741 |