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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 | -212.7843596 | -213.1329944 | 0.3486348 | 0.0000000 | 213.1329944 | ||||||
| cm-1 | 2328.8 | 1681.9 | 646.9 | ||||||||
| eV | -5790.157 | 0.289 | -5789.868 | -5799.644 | 0.209 | -5799.435 | 9.487 | 0.080 | 9.567 | 0.000 | 5799.644 |