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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 | -2660.1836969 | -2660.6051814 | 0.4214845 | 0.0000000 | 2660.6051814 | ||||||
| cm-1 | 354.2 | 312.6 | 41.6 | ||||||||
| eV | -72387.280 | 0.044 | -72387.236 | -72398.749 | 0.039 | -72398.710 | 11.469 | 0.005 | 11.474 | 0.000 | 72398.749 |