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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 | -687.3366624 | -687.7156109 | 0.3789485 | 0.0000000 | 687.7156109 | ||||||
| cm-1 | 344.8 | 347.7 | -2.9 | ||||||||
| eV | -18703.382 | 0.043 | -18703.339 | -18713.693 | 0.043 | -18713.650 | 10.312 | -0.000 | 10.311 | 0.000 | 18713.693 |