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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 | -786.0777032 | -786.3197293 | 0.2420261 | 0.0000000 | 786.3197293 | ||||||
| cm-1 | 410.2 | 381.1 | 29.1 | ||||||||
| eV | -21390.262 | 0.051 | -21390.211 | -21396.848 | 0.047 | -21396.801 | 6.586 | 0.004 | 6.589 | 0.000 | 21396.848 |