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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 | -452.5210419 | -452.8518356 | 0.3307937 | 0.0000000 | 452.8518356 | ||||||
cm-1 | 747.5 | 606.2 | 141.3 | ||||||||
eV | -12313.724 | 0.093 | -12313.631 | -12322.725 | 0.075 | -12322.650 | 9.001 | 0.018 | 9.019 | 0.000 | 12322.725 |