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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 | -138.6039227 | -138.9319184 | 0.3279957 | 0.0000000 | 138.9319184 | ||||||
cm-1 | 5954.1 | 5464.5 | 489.6 | ||||||||
eV | -3771.605 | 0.738 | -3770.866 | -3780.530 | 0.678 | -3779.852 | 8.925 | 0.061 | 8.986 | 0.000 | 3780.530 |