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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 | -94.1843790 | -94.5484782 | 0.3640992 | 0.0000000 | 94.5484782 | ||||||
cm-1 | 7971.7 | 8771.3 | -799.7 | ||||||||
eV | -2562.887 | 0.988 | -2561.899 | -2572.795 | 1.088 | -2571.707 | 9.908 | -0.099 | 9.808 | 0.000 | 2572.795 |