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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 | -75.0657723 | -75.5210332 | 0.4552609 | -74.9418511 | 0.5791821 | ||||||
| cm-1 | 1489.8 | 1762.4 | -272.5 | ||||||||
| eV | -2042.644 | 0.185 | -2042.459 | -2055.032 | 0.219 | -2054.813 | 12.388 | -0.034 | 12.354 | -2039.271 | 15.760 |