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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 | -169.4891012 | -169.8344045 | 0.3453033 | 0.0000000 | 169.8344045 | ||||||
cm-1 | 10274.0 | 10813.1 | -539.1 | ||||||||
eV | -4612.033 | 1.274 | -4610.759 | -4621.429 | 1.341 | -4620.089 | 9.396 | -0.067 | 9.329 | 0.000 | 4621.429 |