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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 | -138.1533414 | -138.4645178 | 0.3111765 | -138.1243277 | 0.3401901 | ||||||
cm-1 | 5746.8 | 5269.7 | 477.1 | ||||||||
eV | -3759.344 | 0.713 | -3758.631 | -3767.811 | 0.653 | -3767.158 | 8.468 | 0.059 | 8.527 | -3758.554 | 9.257 |