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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 | -138.7185894 | -139.0559776 | 0.3373882 | 0.0000000 | 139.0559776 | ||||||
cm-1 | 5684.0 | 5169.7 | 514.3 | ||||||||
eV | -3774.725 | 0.705 | -3774.020 | -3783.906 | 0.641 | -3783.265 | 9.181 | 0.064 | 9.245 | 0.000 | 3783.906 |