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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 | -342.1316913 | -342.4949781 | 0.3632867 | 0.0000000 | 342.4949781 | ||||||
cm-1 | 2878.2 | 2833.2 | 45.0 | ||||||||
eV | -9309.877 | 0.357 | -9309.520 | -9319.762 | 0.351 | -9319.411 | 9.886 | 0.006 | 9.891 | 0.000 | 9319.762 |