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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 | -75.4451873 | -75.8643746 | 0.4191873 | 0.0000000 | 75.8643746 | ||||||
cm-1 | 645.3 | 886.1 | -240.8 | ||||||||
eV | -2052.968 | 0.080 | -2052.888 | -2064.375 | 0.110 | -2064.265 | 11.407 | -0.030 | 11.377 | 0.000 | 2064.375 |