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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -897.1573615 | -897.5288759 | 0.3715144 | -897.0907757 | 0.4381002 | ||||||
cm-1 | 3680.2 | 3047.1 | 633.1 | ||||||||
eV | -24412.893 | 0.456 | -24412.437 | -24423.003 | 0.378 | -24422.625 | 10.109 | 0.078 | 10.188 | -24411.081 | 11.921 |