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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 | -434.5076260 | -434.9463749 | 0.4387489 | 0.0000000 | 434.9463749 | ||||||
| cm-1 | 699.9 | 636.5 | 63.4 | ||||||||
| eV | -11823.554 | 0.087 | -11823.467 | -11835.493 | 0.079 | -11835.414 | 11.939 | 0.008 | 11.947 | 0.000 | 11835.493 |