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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 | -796.0262822 | -796.3769803 | 0.3506981 | 0.0000000 | 796.3769803 | ||||||
cm-1 | 404.7 | 350.6 | 54.1 | ||||||||
eV | -21660.977 | 0.050 | -21660.927 | -21670.520 | 0.043 | -21670.476 | 9.543 | 0.007 | 9.550 | 0.000 | 21670.520 |