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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 | -152.8849206 | -153.1322028 | 0.2472822 | 0.0000000 | 153.1322028 | ||||||
| cm-1 | 9454.4 | 9150.3 | 304.1 | ||||||||
| eV | -4160.210 | 1.172 | -4159.038 | -4166.939 | 1.134 | -4165.805 | 6.729 | 0.038 | 6.767 | 0.000 | 4166.939 |