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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 | -205.3214972 | -205.7157833 | 0.3942861 | 0.0000000 | 205.7157833 | ||||||
cm-1 | 4319.4 | 4225.4 | 94.0 | ||||||||
eV | -5587.082 | 0.536 | -5586.547 | -5597.811 | 0.524 | -5597.287 | 10.729 | 0.012 | 10.741 | 0.000 | 5597.811 |