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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 | -2637.6343501 | -2637.9926270 | 0.3582769 | 0.0000000 | 2637.9926270 | ||||||
cm-1 | 417.3 | 350.3 | 67.0 | ||||||||
eV | -71773.681 | 0.052 | -71773.629 | -71783.430 | 0.043 | -71783.387 | 9.749 | 0.008 | 9.758 | 0.000 | 71783.430 |