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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 | -99.2038454 | -99.6609463 | 0.4571009 | 0.0000000 | 99.6609463 | ||||||
| cm-1 | 778.0 | 889.0 | -111.0 | ||||||||
| eV | -2699.474 | 0.096 | -2699.377 | -2711.912 | 0.110 | -2711.802 | 12.438 | -0.014 | 12.425 | 0.000 | 2711.912 |