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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 | -129.0488042 | -129.4642015 | 0.4153973 | -128.9637131 | 0.5004884 | ||||||
| cm-1 | 1351.2 | 70.9 | 1280.3 | ||||||||
| eV | -3511.597 | 0.168 | -3511.429 | -3522.900 | 0.009 | -3522.891 | 11.304 | 0.159 | 11.462 | -3509.281 | 13.619 |