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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 | -114.1300761 | -114.5223273 | 0.3922513 | 0.0000000 | 114.5223273 | ||||||
| cm-1 | 5074.7 | 5611.2 | -536.5 | ||||||||
| eV | -3105.637 | 0.629 | -3105.008 | -3116.311 | 0.696 | -3115.615 | 10.674 | -0.067 | 10.607 | 0.000 | 3116.311 |