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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 | -94.3041258 | -94.6675291 | 0.3634034 | 0.0000000 | 94.6675291 | ||||||
cm-1 | 7627.7 | 8446.7 | -819.0 | ||||||||
eV | -2566.146 | 0.946 | -2565.200 | -2576.034 | 1.047 | -2574.987 | 9.889 | -0.102 | 9.787 | 0.000 | 2576.034 |