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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 | -92.7222617 | -93.2279293 | 0.5056677 | 0.0000000 | 93.2279293 | ||||||
| cm-1 | 3831.4 | 3398.0 | 433.3 | ||||||||
| eV | -2523.101 | 0.475 | -2522.626 | -2536.861 | 0.421 | -2536.440 | 13.760 | 0.054 | 13.814 | 0.000 | 2536.861 |