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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -472.0746069 | -472.4357942 | 0.3611873 | 0.0000000 | 472.4357942 | ||||||
| cm-1 | 752.2 | 647.8 | 104.5 | ||||||||
| eV | -12845.803 | 0.093 | -12845.710 | -12855.632 | 0.080 | -12855.551 | 9.828 | 0.013 | 9.841 | 0.000 | 12855.632 |