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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 | -895.6033374 | -895.9690664 | 0.3657290 | 0.0000000 | 895.9690664 | ||||||
cm-1 | 3634.1 | 3137.9 | 496.2 | ||||||||
eV | -24370.606 | 0.451 | -24370.156 | -24380.558 | 0.389 | -24380.169 | 9.952 | 0.062 | 10.014 | 0.000 | 24380.558 |