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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 | -497.1565306 | -497.4727813 | 0.3162507 | 0.0000000 | 497.4727813 | ||||||
| cm-1 | 596.5 | 412.9 | 183.7 | ||||||||
| eV | -13528.317 | 0.074 | -13528.243 | -13536.923 | 0.051 | -13536.872 | 8.606 | 0.023 | 8.628 | 0.000 | 13536.923 |