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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 | -94.2892250 | -94.6484926 | 0.3592676 | 0.0000000 | 94.6484926 | ||||||
cm-1 | 7916.3 | 8702.5 | -786.2 | ||||||||
eV | -2565.740 | 0.981 | -2564.759 | -2575.516 | 1.079 | -2574.437 | 9.776 | -0.097 | 9.679 | 0.000 | 2575.516 |