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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 | -138.7152536 | -139.0416729 | 0.3264193 | 0.0000000 | 139.0416729 | ||||||
cm-1 | 5714.2 | 5223.9 | 490.3 | ||||||||
eV | -3774.634 | 0.708 | -3773.926 | -3783.516 | 0.648 | -3782.869 | 8.882 | 0.061 | 8.943 | 0.000 | 3783.516 |