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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 | -4798.4596995 | -4798.7951343 | 0.3354348 | 0.0000000 | 4798.7951343 | ||||||
| cm-1 | 214.1 | 188.7 | 25.3 | ||||||||
| eV | -130572.729 | 0.027 | -130572.702 | -130581.856 | 0.023 | -130581.833 | 9.128 | 0.003 | 9.131 | 0.000 | 130581.856 |