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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 | -435.7795305 | -436.1941715 | 0.4146411 | 0.0000000 | 436.1941715 | ||||||
| cm-1 | 680.0 | 625.8 | 54.3 | ||||||||
| eV | -11858.164 | 0.084 | -11858.080 | -11869.447 | 0.078 | -11869.369 | 11.283 | 0.007 | 11.290 | 0.000 | 11869.447 |