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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 | -38.0580436 | -38.4578615 | 0.3998179 | 0.0000000 | 38.4578615 | ||||||
| cm-1 | 1382.6 | 1346.6 | 36.0 | ||||||||
| eV | -1035.612 | 0.171 | -1035.441 | -1046.492 | 0.167 | -1046.325 | 10.880 | 0.004 | 10.884 | 0.000 | 1046.492 |