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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 | -198.5572803 | -199.1342869 | 0.5770066 | 0.0000000 | 199.1342869 | ||||||
| cm-1 | 543.4 | 443.7 | 99.7 | ||||||||
| eV | -5403.018 | 0.067 | -5402.951 | -5418.720 | 0.055 | -5418.665 | 15.701 | 0.012 | 15.714 | 0.000 | 5418.720 |