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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 | -796.3615209 | -796.6893449 | 0.3278241 | 0.0000000 | 796.6893449 | ||||||
| cm-1 | 3977.8 | 3933.9 | 43.9 | ||||||||
| eV | -21670.099 | 0.493 | -21669.606 | -21679.020 | 0.488 | -21678.532 | 8.921 | 0.005 | 8.926 | 0.000 | 21679.020 |