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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 | -75.0950191 | -75.3829976 | 0.2879786 | -74.9712674 | 0.4117302 | ||||||
cm-1 | 670.7 | 870.9 | -200.1 | ||||||||
eV | -2043.439 | 0.083 | -2043.356 | -2051.276 | 0.108 | -2051.168 | 7.836 | -0.025 | 7.811 | -2040.072 | 11.204 |