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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 | -94.1394698 | -94.5028910 | 0.3634212 | 0.0000000 | 94.5028910 | ||||||
cm-1 | 7699.5 | 8446.6 | -747.1 | ||||||||
eV | -2561.665 | 0.955 | -2560.711 | -2571.554 | 1.047 | -2570.507 | 9.889 | -0.093 | 9.797 | 0.000 | 2571.554 |