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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 | -197.3306884 | -197.8885357 | 0.5578473 | 0.0000000 | 197.8885357 | ||||||
cm-1 | 540.0 | 498.3 | 41.6 | ||||||||
eV | -5369.641 | 0.067 | -5369.574 | -5384.821 | 0.062 | -5384.759 | 15.180 | 0.005 | 15.185 | 0.000 | 5384.821 |