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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 | -138.7315441 | -139.0620422 | 0.3304982 | 0.0000000 | 139.0620422 | ||||||
cm-1 | 5680.0 | 5157.9 | 522.1 | ||||||||
eV | -3775.077 | 0.704 | -3774.373 | -3784.071 | 0.639 | -3783.431 | 8.993 | 0.065 | 9.058 | 0.000 | 3784.071 |