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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 | -99.3223134 | -99.7985770 | 0.4762635 | 0.0000000 | 99.7985770 | ||||||
cm-1 | 768.6 | 874.9 | -106.3 | ||||||||
eV | -2702.698 | 0.095 | -2702.602 | -2715.657 | 0.108 | -2715.549 | 12.960 | -0.013 | 12.947 | 0.000 | 2715.657 |