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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 | -597.5684790 | -597.8728158 | 0.3043369 | 0.0000000 | 597.8728158 | ||||||
| cm-1 | 4105.8 | 3756.2 | 349.6 | ||||||||
| eV | -16260.665 | 0.509 | -16260.156 | -16268.947 | 0.466 | -16268.481 | 8.281 | 0.043 | 8.325 | 0.000 | 16268.947 |