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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 | -619.0241683 | -619.4522779 | 0.4281096 | 0.0000000 | 619.4522779 | ||||||
| cm-1 | 2930.1 | 2496.6 | 433.5 | ||||||||
| eV | -16844.504 | 0.363 | -16844.141 | -16856.154 | 0.310 | -16855.844 | 11.649 | 0.054 | 11.703 | 0.000 | 16856.154 |