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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 | -75.4483461 | -75.7967543 | 0.3484082 | 0.0000000 | 75.7967543 | ||||||
cm-1 | 636.6 | 657.8 | -21.2 | ||||||||
eV | -2053.054 | 0.079 | -2052.975 | -2062.535 | 0.082 | -2062.453 | 9.481 | -0.003 | 9.478 | 0.000 | 2062.535 |