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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 | -947.9710241 | -948.2621619 | 0.2911377 | 0.0000000 | 948.2621619 | ||||||
cm-1 | 3420.4 | 3304.3 | 116.1 | ||||||||
eV | -25795.603 | 0.424 | -25795.179 | -25803.526 | 0.410 | -25803.116 | 7.922 | 0.014 | 7.937 | 0.000 | 25803.526 |