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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 | -164.2435632 | -164.6335811 | 0.3900179 | 0.0000000 | 164.6335811 | ||||||
| cm-1 | 4087.1 | 4544.4 | -457.2 | ||||||||
| eV | -4469.295 | 0.507 | -4468.788 | -4479.908 | 0.563 | -4479.344 | 10.613 | -0.057 | 10.556 | 0.000 | 4479.908 |