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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 | -398.9527987 | -399.3343465 | 0.3815478 | 0.0000000 | 399.3343465 | ||||||
| cm-1 | 3138.8 | 3212.9 | -74.1 | ||||||||
| eV | -10856.058 | 0.389 | -10855.669 | -10866.440 | 0.398 | -10866.042 | 10.382 | -0.009 | 10.373 | 0.000 | 10866.440 |