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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 | -459.8844639 | -460.3524947 | 0.4680307 | 0.0000000 | 460.3524947 | ||||||
| cm-1 | 1369.9 | 1527.3 | -157.5 | ||||||||
| eV | -12514.093 | 0.170 | -12513.923 | -12526.828 | 0.189 | -12526.639 | 12.736 | -0.020 | 12.716 | 0.000 | 12526.828 |