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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 | -127.6934472 | -128.0307866 | 0.3373394 | 0.0000000 | 128.0307866 | ||||||
| cm-1 | 914.0 | 845.6 | 68.3 | ||||||||
| eV | -3474.715 | 0.113 | -3474.602 | -3483.895 | 0.105 | -3483.790 | 9.179 | 0.008 | 9.188 | 0.000 | 3483.895 |