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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 | -498.7468408 | -499.1259694 | 0.3791286 | 0.0000000 | 499.1259694 | ||||||
| cm-1 | 7460.6 | 8019.2 | -558.6 | ||||||||
| eV | -13571.592 | 0.925 | -13570.667 | -13581.908 | 0.994 | -13580.914 | 10.317 | -0.069 | 10.247 | 0.000 | 13581.908 |