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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 | -75.4232604 | -75.8372100 | 0.4139496 | 0.0000000 | 75.8372100 | ||||||
cm-1 | 646.7 | 884.3 | -237.7 | ||||||||
eV | -2052.371 | 0.080 | -2052.291 | -2063.635 | 0.110 | -2063.526 | 11.264 | -0.029 | 11.235 | 0.000 | 2063.635 |