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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 | -339.9536453 | -340.3039639 | 0.3503186 | 0.0000000 | 340.3039639 | ||||||
cm-1 | 2997.4 | 2951.3 | 46.1 | ||||||||
eV | -9250.609 | 0.372 | -9250.238 | -9260.142 | 0.366 | -9259.776 | 9.533 | 0.006 | 9.538 | 0.000 | 9260.142 |