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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 | -361.5713150 | -361.9421216 | 0.3708067 | 0.0000000 | 361.9421216 | ||||||
| cm-1 | 515.5 | 650.5 | -135.0 | ||||||||
| eV | -9838.856 | 0.064 | -9838.792 | -9848.946 | 0.081 | -9848.865 | 10.090 | -0.017 | 10.073 | 0.000 | 9848.946 |