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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 | -129.8072599 | -130.1791538 | 0.3718938 | 0.0000000 | 130.1791538 | ||||||
| cm-1 | 4202.1 | 2894.3 | 1307.8 | ||||||||
| eV | -3532.235 | 0.521 | -3531.714 | -3542.355 | 0.359 | -3541.996 | 10.120 | 0.162 | 10.282 | 0.000 | 3542.355 |