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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 | -459.9284335 | -460.3997742 | 0.4713407 | 0.0000000 | 460.3997742 | ||||||
| cm-1 | 1300.6 | 1453.6 | -152.9 | ||||||||
| eV | -12515.289 | 0.161 | -12515.128 | -12528.115 | 0.180 | -12527.935 | 12.826 | -0.019 | 12.807 | 0.000 | 12528.115 |