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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 | -472.2786828 | -472.6375055 | 0.3588227 | 0.0000000 | 472.6375055 | ||||||
| cm-1 | 568.6 | 517.0 | 51.5 | ||||||||
| eV | -12851.357 | 0.070 | -12851.286 | -12861.121 | 0.064 | -12861.056 | 9.764 | 0.006 | 9.770 | 0.000 | 12861.121 |