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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 | -113.3437356 | -113.7293155 | 0.3855799 | 0.0000000 | 113.7293155 | ||||||
| cm-1 | 5008.6 | 5593.5 | -584.9 | ||||||||
| eV | -3084.240 | 0.621 | -3083.619 | -3094.732 | 0.694 | -3094.039 | 10.492 | -0.073 | 10.420 | 0.000 | 3094.732 |