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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 | -2402.3817722 | -2402.7391823 | 0.3574101 | 0.0000000 | 2402.7391823 | ||||||
| cm-1 | 2936.1 | 3080.7 | -144.5 | ||||||||
| eV | -65372.133 | 0.364 | -65371.769 | -65381.858 | 0.382 | -65381.476 | 9.726 | -0.018 | 9.708 | 0.000 | 65381.858 |