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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 | -795.0001744 | -795.3313658 | 0.3311915 | 0.0000000 | 795.3313658 | ||||||
cm-1 | 377.7 | 341.5 | 36.2 | ||||||||
eV | -21633.055 | 0.047 | -21633.008 | -21642.067 | 0.042 | -21642.025 | 9.012 | 0.004 | 9.017 | 0.000 | 21642.067 |