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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 | -896.5404429 | -896.9237464 | 0.3833034 | 0.0000000 | 896.9237464 | ||||||
cm-1 | 3669.6 | 3068.5 | 601.1 | ||||||||
eV | -24396.106 | 0.455 | -24395.651 | -24406.536 | 0.380 | -24406.156 | 10.430 | 0.075 | 10.505 | 0.000 | 24406.536 |