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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 | -79.3055461 | -79.7305707 | 0.4250246 | 0.0000000 | 79.7305707 | ||||||
| cm-1 | 13399.7 | 15828.0 | -2428.3 | ||||||||
| eV | -2158.014 | 1.661 | -2156.352 | -2169.579 | 1.962 | -2167.617 | 11.566 | -0.301 | 11.264 | 0.000 | 2169.579 |