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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 | -113.9904965 | -114.3763372 | 0.3858407 | 0.0000000 | 114.3763372 | ||||||
| cm-1 | 5001.1 | 5589.4 | -588.3 | ||||||||
| eV | -3101.839 | 0.620 | -3101.219 | -3112.338 | 0.693 | -3111.645 | 10.499 | -0.073 | 10.426 | 0.000 | 3112.338 |