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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 | -558.4850249 | -558.9633763 | 0.4783514 | 0.0000000 | 558.9633763 | ||||||
| cm-1 | 782.0 | 327.9 | 454.1 | ||||||||
| eV | -15197.150 | 0.097 | -15197.053 | -15210.167 | 0.041 | -15210.126 | 13.017 | 0.056 | 13.073 | 0.000 | 15210.167 |