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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 | -596.8538236 | -597.0820916 | 0.2282680 | -596.8510299 | 0.2310617 | ||||||
| cm-1 | 217.0 | 243.5 | -26.5 | ||||||||
| eV | -16241.219 | 0.027 | -16241.192 | -16247.430 | 0.030 | -16247.400 | 6.211 | -0.003 | 6.208 | -16241.142 | 6.288 |