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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 | -56.8853425 | -57.0244374 | 0.1390948 | 0.0000000 | 57.0244374 | ||||||
cm-1 | 10519.5 | 8210.9 | 2308.7 | ||||||||
eV | -1547.929 | 1.304 | -1546.625 | -1551.714 | 1.018 | -1550.696 | 3.785 | 0.286 | 4.071 | 0.000 | 1551.714 |