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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 | -399.9486941 | -400.1828355 | 0.2341415 | 0.0000000 | 400.1828355 | ||||||
cm-1 | 92.4 | 22.4 | 70.0 | ||||||||
eV | -10883.157 | 0.011 | -10883.146 | -10889.529 | 0.003 | -10889.526 | 6.371 | 0.009 | 6.380 | 0.000 | 10889.529 |