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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 | -99.5803969 | -100.0656993 | 0.4853023 | -99.5801236 | 0.4855757 | ||||||
| cm-1 | 939.5 | 927.1 | 12.4 | ||||||||
| eV | -2709.720 | 0.116 | -2709.604 | -2722.926 | 0.115 | -2722.811 | 13.206 | 0.002 | 13.207 | -2709.713 | 13.213 |