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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 | -2226.6516512 | -2226.9987052 | 0.3470540 | 0.0000000 | 2226.9987052 | ||||||
| cm-1 | 4506.4 | 4317.2 | 189.2 | ||||||||
| eV | -60590.273 | 0.559 | -60589.714 | -60599.717 | 0.535 | -60599.181 | 9.444 | 0.023 | 9.467 | 0.000 | 60599.717 |