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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 | -75.1154412 | -75.4014504 | 0.2860092 | -74.9908733 | 0.4105771 | ||||||
cm-1 | 664.2 | 866.5 | -202.2 | ||||||||
eV | -2043.995 | 0.082 | -2043.913 | -2051.778 | 0.107 | -2051.670 | 7.783 | -0.025 | 7.758 | -2040.605 | 11.172 |