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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 | -112.7764266 | -113.2869757 | 0.5105491 | 0.0000000 | 113.2869757 | ||||||
| cm-1 | 1080.5 | 1048.5 | 31.9 | ||||||||
| eV | -3068.803 | 0.134 | -3068.669 | -3082.695 | 0.130 | -3082.565 | 13.893 | 0.004 | 13.897 | 0.000 | 3082.695 |