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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 | -112.7935645 | -113.3094543 | 0.5158898 | 0.0000000 | 113.3094543 | ||||||
| cm-1 | 1096.9 | 1061.1 | 35.8 | ||||||||
| eV | -3069.269 | 0.136 | -3069.133 | -3083.307 | 0.132 | -3083.176 | 14.038 | 0.004 | 14.043 | 0.000 | 3083.307 |