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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 | -95.4961020 | -95.8171699 | 0.3210679 | 0.0000000 | 95.8171699 | ||||||
| cm-1 | 12994.1 | 13573.6 | -579.5 | ||||||||
| eV | -2598.581 | 1.611 | -2596.970 | -2607.318 | 1.683 | -2605.635 | 8.737 | -0.072 | 8.665 | 0.000 | 2607.318 |