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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 | -473.5646550 | -473.9065314 | 0.3418764 | 0.0000000 | 473.9065314 | ||||||
| cm-1 | 2598.5 | 2723.2 | -124.7 | ||||||||
| eV | -12886.350 | 0.322 | -12886.027 | -12895.653 | 0.338 | -12895.315 | 9.303 | -0.015 | 9.287 | 0.000 | 12895.653 |