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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 | -499.5652750 | -499.9779951 | 0.4127201 | 0.0000000 | 499.9779951 | ||||||
| cm-1 | 7171.1 | 8016.3 | -845.2 | ||||||||
| eV | -13593.862 | 0.889 | -13592.973 | -13605.093 | 0.994 | -13604.099 | 11.231 | -0.105 | 11.126 | 0.000 | 13605.093 |