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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 | -436.5699833 | -436.8546853 | 0.2847020 | 0.0000000 | 436.8546853 | ||||||
| cm-1 | 3062.2 | 2477.1 | 585.1 | ||||||||
| eV | -11879.673 | 0.380 | -11879.294 | -11887.421 | 0.307 | -11887.113 | 7.747 | 0.073 | 7.820 | 0.000 | 11887.421 |