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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 | -499.1520076 | -499.5697809 | 0.4177733 | 0.0000000 | 499.5697809 | ||||||
| cm-1 | 7375.2 | 8022.2 | -647.0 | ||||||||
| eV | -13582.617 | 0.914 | -13581.702 | -13593.985 | 0.995 | -13592.990 | 11.368 | -0.080 | 11.288 | 0.000 | 13593.985 |