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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 | -92.7155292 | -93.2119565 | 0.4964273 | 0.0000000 | 93.2119565 | ||||||
| cm-1 | 3842.6 | 3319.6 | 523.0 | ||||||||
| eV | -2522.918 | 0.476 | -2522.441 | -2536.426 | 0.412 | -2536.015 | 13.508 | 0.065 | 13.573 | 0.000 | 2536.426 |