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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 | -187.1117550 | -187.3851711 | 0.2734161 | 0.0000000 | 187.3851711 | ||||||
| cm-1 | 4305.1 | 4198.9 | 106.2 | ||||||||
| eV | -5091.570 | 0.534 | -5091.036 | -5099.010 | 0.521 | -5098.489 | 7.440 | 0.013 | 7.453 | 0.000 | 5099.010 |