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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 | -62.1812119 | -62.5836072 | 0.4023953 | 0.0000000 | 62.5836072 | ||||||
cm-1 | 528.7 | 573.5 | -44.8 | ||||||||
eV | -1692.037 | 0.066 | -1691.971 | -1702.987 | 0.071 | -1702.915 | 10.950 | -0.006 | 10.944 | 0.000 | 1702.987 |