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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 | -93.6355363 | -93.9794703 | 0.3439340 | 0.0000000 | 93.9794703 | ||||||
cm-1 | 7680.5 | 8414.0 | -733.6 | ||||||||
eV | -2547.953 | 0.952 | -2547.000 | -2557.311 | 1.043 | -2556.268 | 9.359 | -0.091 | 9.268 | 0.000 | 2557.311 |