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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 | -138.7544091 | -139.0766049 | 0.3221958 | 0.0000000 | 139.0766049 | ||||||
cm-1 | 5721.9 | 5253.4 | 468.5 | ||||||||
eV | -3775.699 | 0.709 | -3774.990 | -3784.467 | 0.651 | -3783.816 | 8.767 | 0.058 | 8.825 | 0.000 | 3784.467 |