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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 | -626.3697882 | -626.6766846 | 0.3068964 | 0.0000000 | 626.6766846 | ||||||
| cm-1 | 254.7 | 418.4 | -163.7 | ||||||||
| eV | -17044.389 | 0.032 | -17044.357 | -17052.740 | 0.052 | -17052.688 | 8.351 | -0.020 | 8.331 | 0.000 | 17052.740 |