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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 | -48.9914233 | -49.3385026 | 0.3470792 | 0.0000000 | 49.3385026 | ||||||
| cm-1 | 194.0 | 501.8 | -307.7 | ||||||||
| eV | -1333.124 | 0.024 | -1333.100 | -1342.569 | 0.062 | -1342.507 | 9.445 | -0.038 | 9.406 | 0.000 | 1342.569 |