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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 | -200.2321693 | -200.4872631 | 0.2550938 | 0.0000000 | 200.4872631 | ||||||
cm-1 | 804.9 | 699.6 | 105.3 | ||||||||
eV | -5448.594 | 0.100 | -5448.495 | -5455.536 | 0.087 | -5455.449 | 6.941 | 0.013 | 6.955 | 0.000 | 5455.536 |