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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 | -112.7967465 | -113.0806400 | 0.2838935 | 0.0000000 | 113.0806400 | ||||||
| cm-1 | 3650.5 | 2799.9 | 850.6 | ||||||||
| eV | -3069.356 | 0.453 | -3068.903 | -3077.081 | 0.347 | -3076.734 | 7.725 | 0.105 | 7.831 | 0.000 | 3077.081 |