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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 | -79.3590357 | -79.7770127 | 0.4179770 | 0.0000000 | 79.7770127 | ||||||
| cm-1 | 13523.9 | 15786.8 | -2262.9 | ||||||||
| eV | -2159.469 | 1.677 | -2157.792 | -2170.843 | 1.957 | -2168.886 | 11.374 | -0.281 | 11.093 | 0.000 | 2170.843 |