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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 | -168.3041758 | -168.6406664 | 0.3364906 | 0.0000000 | 168.6406664 | ||||||
cm-1 | 9724.3 | 10463.8 | -739.6 | ||||||||
eV | -4579.790 | 1.206 | -4578.584 | -4588.946 | 1.297 | -4587.649 | 9.156 | -0.092 | 9.065 | 0.000 | 4588.946 |