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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 | -129.3585839 | -129.6947294 | 0.3361454 | 0.0000000 | 129.6947294 | ||||||
| cm-1 | 1319.7 | 1294.5 | 25.1 | ||||||||
| eV | -3520.026 | 0.164 | -3519.862 | -3529.173 | 0.161 | -3529.013 | 9.147 | 0.003 | 9.150 | 0.000 | 3529.173 |