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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 | -493.4188160 | -493.7059890 | 0.2871730 | 0.0000000 | 493.7059890 | ||||||
| cm-1 | 5622.6 | 5582.7 | 39.9 | ||||||||
| eV | -13426.609 | 0.697 | -13425.912 | -13434.423 | 0.692 | -13433.731 | 7.814 | 0.005 | 7.819 | 0.000 | 13434.423 |