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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 | -1044.6495239 | -1044.9118731 | 0.2623492 | 0.0000000 | 1044.9118731 | ||||||
| cm-1 | 925.5 | 824.5 | 101.0 | ||||||||
| eV | -28426.359 | 0.115 | -28426.244 | -28433.498 | 0.102 | -28433.396 | 7.139 | 0.013 | 7.151 | 0.000 | 28433.498 |