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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 | -399.0477600 | -399.2822364 | 0.2344764 | 0.0000000 | 399.2822364 | ||||||
cm-1 | 104.2 | 7.1 | 97.0 | ||||||||
eV | -10858.642 | 0.013 | -10858.629 | -10865.022 | 0.001 | -10865.021 | 6.380 | 0.012 | 6.392 | 0.000 | 10865.022 |