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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 | -15.3742523 | -15.7700794 | 0.3958270 | 0.0000000 | 15.7700794 | ||||||
cm-1 | 1656.0 | 2656.1 | -1000.1 | ||||||||
eV | -418.355 | 0.205 | -418.149 | -429.126 | 0.329 | -428.796 | 10.771 | -0.124 | 10.647 | 0.000 | 429.126 |