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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 | -198.7218678 | -199.3064146 | 0.5845468 | 0.0000000 | 199.3064146 | ||||||
| cm-1 | 515.4 | 488.5 | 27.0 | ||||||||
| eV | -5407.497 | 0.064 | -5407.433 | -5423.403 | 0.061 | -5423.343 | 15.906 | 0.003 | 15.910 | 0.000 | 5423.403 |