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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 | -212.9394160 | -213.3898310 | 0.4504150 | 0.0000000 | 213.3898310 | ||||||
| cm-1 | 4254.3 | 4396.0 | -141.7 | ||||||||
| eV | -5794.376 | 0.527 | -5793.849 | -5806.633 | 0.545 | -5806.088 | 12.256 | -0.018 | 12.239 | 0.000 | 5806.633 |