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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 | -2014.3897225 | -2014.7448041 | 0.3550816 | 0.0000000 | 2014.7448041 | ||||||
| cm-1 | 396.7 | 372.4 | 24.3 | ||||||||
| eV | -54814.332 | 0.049 | -54814.283 | -54823.994 | 0.046 | -54823.948 | 9.662 | 0.003 | 9.665 | 0.000 | 54823.994 |