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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 | -655.5528297 | -655.8430266 | 0.2901969 | -655.5508356 | 0.2921910 | ||||||
| cm-1 | 236.7 | 199.3 | 37.4 | ||||||||
| eV | -17838.500 | 0.029 | -17838.470 | -17846.396 | 0.025 | -17846.372 | 7.897 | 0.005 | 7.901 | -17838.445 | 7.951 |