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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 | -458.2026801 | -458.6731819 | 0.4705018 | 0.0000000 | 458.6731819 | ||||||
| cm-1 | 1227.7 | 1395.6 | -167.9 | ||||||||
| eV | -12468.329 | 0.152 | -12468.177 | -12481.132 | 0.173 | -12480.959 | 12.803 | -0.021 | 12.782 | 0.000 | 12481.132 |