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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 | -94.2811613 | -94.6347768 | 0.3536155 | 0.0000000 | 94.6347768 | ||||||
cm-1 | 7676.4 | 8410.0 | -733.6 | ||||||||
eV | -2565.521 | 0.952 | -2564.569 | -2575.143 | 1.043 | -2574.101 | 9.622 | -0.091 | 9.531 | 0.000 | 2575.143 |