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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 | -7.1391767 | -7.4833698 | 0.3441930 | 0.0000000 | 7.4833698 | ||||||
cm-1 | 2867.3 | 2806.0 | 61.2 | ||||||||
eV | -194.267 | 0.355 | -193.911 | -203.633 | 0.348 | -203.285 | 9.366 | 0.008 | 9.374 | 0.000 | 203.633 |