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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 | -671.0318806 | -671.2046296 | 0.1727491 | 0.0000000 | 671.2046296 | ||||||
cm-1 | 696.3 | 656.1 | 40.2 | ||||||||
eV | -18259.706 | 0.086 | -18259.620 | -18264.407 | 0.081 | -18264.325 | 4.701 | 0.005 | 4.706 | 0.000 | 18264.407 |