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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 | -324.3568216 | -324.5309866 | 0.1741651 | 0.0000000 | 324.5309866 | ||||||
cm-1 | 53.8 | 82.9 | -29.1 | ||||||||
eV | -8826.198 | 0.007 | -8826.191 | -8830.937 | 0.010 | -8830.927 | 4.739 | -0.004 | 4.736 | 0.000 | 8830.937 |