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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 | -199.9438315 | -200.1957901 | 0.2519586 | 0.0000000 | 200.1957901 | ||||||
| cm-1 | 831.0 | 740.7 | 90.2 | ||||||||
| eV | -5440.748 | 0.103 | -5440.645 | -5447.604 | 0.092 | -5447.513 | 6.856 | 0.011 | 6.867 | 0.000 | 5447.604 |