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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 | -114.1563662 | -114.5550364 | 0.3986702 | 0.0000000 | 114.5550364 | ||||||
| cm-1 | 5040.8 | 5606.3 | -565.5 | ||||||||
| eV | -3106.353 | 0.625 | -3105.728 | -3117.201 | 0.695 | -3116.506 | 10.848 | -0.070 | 10.778 | 0.000 | 3117.201 |