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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 | -212.7869850 | -213.1243116 | 0.3373266 | 0.0000000 | 213.1243116 | ||||||
| cm-1 | 2390.8 | 1766.7 | 624.0 | ||||||||
| eV | -5790.228 | 0.296 | -5789.932 | -5799.407 | 0.219 | -5799.188 | 9.179 | 0.077 | 9.256 | 0.000 | 5799.407 |