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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 | -196.2448597 | -196.6639314 | 0.4190717 | 0.0000000 | 196.6639314 | ||||||
| cm-1 | 649.0 | 626.3 | 22.7 | ||||||||
| eV | -5340.094 | 0.080 | -5340.014 | -5351.498 | 0.078 | -5351.420 | 11.404 | 0.003 | 11.406 | 0.000 | 5351.498 |