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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 | -114.9893148 | -115.3935198 | 0.4042050 | 0.0000000 | 115.3935198 | ||||||
| cm-1 | 10013.6 | 10871.7 | -858.1 | ||||||||
| eV | -3129.018 | 1.242 | -3127.777 | -3140.017 | 1.348 | -3138.669 | 10.999 | -0.106 | 10.893 | 0.000 | 3140.017 |