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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 | -131.5217882 | -131.8484171 | 0.3266289 | 0.0000000 | 131.8484171 | ||||||
cm-1 | 8884.6 | 9627.9 | -743.3 | ||||||||
eV | -3578.890 | 1.102 | -3577.788 | -3587.778 | 1.194 | -3586.584 | 8.888 | -0.092 | 8.796 | 0.000 | 3587.778 |