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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 | -15.3665330 | -15.7659349 | 0.3994019 | -15.3513769 | 0.4145580 | ||||||
cm-1 | 1665.8 | 2673.6 | -1007.8 | ||||||||
eV | -418.145 | 0.207 | -417.938 | -429.013 | 0.331 | -428.681 | 10.868 | -0.125 | 10.743 | -417.732 | 11.281 |