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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 | -198.9153557 | -199.4693881 | 0.5540324 | 0.0000000 | 199.4693881 | ||||||
cm-1 | 613.4 | 527.3 | 86.1 | ||||||||
eV | -5412.762 | 0.076 | -5412.686 | -5427.838 | 0.065 | -5427.773 | 15.076 | 0.011 | 15.087 | 0.000 | 5427.838 |