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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 | -138.7517884 | -139.0753200 | 0.3235316 | 0.0000000 | 139.0753200 | ||||||
cm-1 | 5710.6 | 5239.2 | 471.3 | ||||||||
eV | -3775.628 | 0.708 | -3774.920 | -3784.432 | 0.650 | -3783.782 | 8.804 | 0.058 | 8.862 | 0.000 | 3784.432 |