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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 | -558.8017418 | -559.2573965 | 0.4556547 | 0.0000000 | 559.2573965 | ||||||
| cm-1 | 471.6 | 378.3 | 93.4 | ||||||||
| eV | -15205.769 | 0.058 | -15205.710 | -15218.168 | 0.047 | -15218.121 | 12.399 | 0.012 | 12.411 | 0.000 | 15218.168 |