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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 | -436.5168421 | -436.8005959 | 0.2837537 | 0.0000000 | 436.8005959 | ||||||
| cm-1 | 3037.6 | 2500.2 | 537.4 | ||||||||
| eV | -11878.227 | 0.377 | -11877.851 | -11885.949 | 0.310 | -11885.639 | 7.721 | 0.067 | 7.788 | 0.000 | 11885.949 |