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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 | -114.9840190 | -115.3686915 | 0.3846725 | 0.0000000 | 115.3686915 | ||||||
| cm-1 | 10070.1 | 10847.1 | -777.0 | ||||||||
| eV | -3128.874 | 1.249 | -3127.626 | -3139.342 | 1.345 | -3137.997 | 10.467 | -0.096 | 10.371 | 0.000 | 3139.342 |