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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 | -4799.5394110 | -4799.8598370 | 0.3204260 | 0.0000000 | 4799.8598370 | ||||||
| cm-1 | 204.0 | 186.0 | 18.0 | ||||||||
| eV | -130602.109 | 0.025 | -130602.084 | -130610.828 | 0.023 | -130610.805 | 8.719 | 0.002 | 8.721 | 0.000 | 130610.828 |