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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 | -19.0055698 | -19.2880360 | 0.2824662 | 0.0000000 | 19.2880360 | ||||||
cm-1 | 14488.8 | 13753.2 | 735.6 | ||||||||
eV | -517.168 | 1.796 | -515.371 | -524.854 | 1.705 | -523.149 | 7.686 | 0.091 | 7.778 | 0.000 | 524.854 |