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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 | -15.9681006 | -16.2087384 | 0.2406378 | 0.0000000 | 16.2087384 | ||||||
cm-1 | 6116.6 | 5346.9 | 769.7 | ||||||||
eV | -434.514 | 0.758 | -433.756 | -441.062 | 0.663 | -440.399 | 6.548 | 0.095 | 6.644 | 0.000 | 441.062 |