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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 | -94.2550574 | -94.6140334 | 0.3589760 | 0.0000000 | 94.6140334 | ||||||
cm-1 | 7618.1 | 8451.4 | -833.4 | ||||||||
eV | -2564.811 | 0.945 | -2563.866 | -2574.579 | 1.048 | -2573.531 | 9.768 | -0.103 | 9.665 | 0.000 | 2574.579 |