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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 | -93.1550145 | -93.4019345 | 0.2469201 | 0.0000000 | 93.4019345 | ||||||
| cm-1 | 6106.8 | 5433.2 | 673.6 | ||||||||
| eV | -2534.877 | 0.757 | -2534.120 | -2541.596 | 0.674 | -2540.922 | 6.719 | 0.084 | 6.803 | 0.000 | 2541.596 |