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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 | -15.4984591 | -15.9244362 | 0.4259770 | -15.4877551 | 0.4366810 | ||||||
cm-1 | 1736.0 | 2789.5 | -1053.5 | ||||||||
eV | -421.735 | 0.215 | -421.519 | -433.326 | 0.346 | -432.980 | 11.591 | -0.131 | 11.461 | -421.443 | 11.883 |