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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 | -94.1499728 | -94.5146902 | 0.3647173 | 0.0000000 | 94.5146902 | ||||||
cm-1 | 7977.4 | 8757.1 | -779.8 | ||||||||
eV | -2561.951 | 0.989 | -2560.962 | -2571.876 | 1.086 | -2570.790 | 9.924 | -0.097 | 9.828 | 0.000 | 2571.876 |