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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 | -76.7368794 | -77.1392868 | 0.4024074 | 0.0000000 | 77.1392868 | ||||||
| cm-1 | 5452.3 | 5579.6 | -127.3 | ||||||||
| eV | -2088.117 | 0.676 | -2087.441 | -2099.067 | 0.692 | -2098.375 | 10.950 | -0.016 | 10.934 | 0.000 | 2099.067 |