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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 | -39.9445157 | -40.4121061 | 0.4675905 | 0.0000000 | 40.4121061 | ||||||
| cm-1 | 8154.1 | 9491.8 | -1337.7 | ||||||||
| eV | -1086.946 | 1.011 | -1085.935 | -1099.669 | 1.177 | -1098.493 | 12.724 | -0.166 | 12.558 | 0.000 | 1099.669 |