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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 | -93.1621122 | -93.4041872 | 0.2420750 | 0.0000000 | 93.4041872 | ||||||
cm-1 | 6082.3 | 5418.4 | 663.9 | ||||||||
eV | -2535.070 | 0.754 | -2534.316 | -2541.657 | 0.672 | -2540.985 | 6.587 | 0.082 | 6.670 | 0.000 | 2541.657 |