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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 | -75.6890082 | -76.1144898 | 0.4254816 | 0.0000000 | 76.1144898 | ||||||
| cm-1 | 3774.3 | 4304.0 | -529.7 | ||||||||
| eV | -2059.603 | 0.468 | -2059.135 | -2071.181 | 0.534 | -2070.647 | 11.578 | -0.066 | 11.512 | 0.000 | 2071.181 |