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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 | -584.4618454 | -584.7752318 | 0.3133865 | 0.0000000 | 584.7752318 | ||||||
| cm-1 | 2100.4 | 1947.0 | 153.4 | ||||||||
| eV | -15904.016 | 0.260 | -15903.755 | -15912.543 | 0.241 | -15912.302 | 8.528 | 0.019 | 8.547 | 0.000 | 15912.543 |