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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 | -460.2827014 | -460.7555934 | 0.4728920 | 0.0000000 | 460.7555934 | ||||||
| cm-1 | 1192.6 | 1369.7 | -177.1 | ||||||||
| eV | -12524.929 | 0.148 | -12524.781 | -12537.797 | 0.170 | -12537.627 | 12.868 | -0.022 | 12.846 | 0.000 | 12537.797 |