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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 | -115.3308872 | -115.7144069 | 0.3835197 | -115.3230095 | 0.3913975 | ||||||
| cm-1 | 10020.1 | 10848.6 | -828.5 | ||||||||
| eV | -3138.313 | 1.242 | -3137.071 | -3148.749 | 1.345 | -3147.404 | 10.436 | -0.103 | 10.333 | -3138.099 | 10.650 |