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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 | -236.7175999 | -237.1197200 | 0.4021201 | 0.0000000 | 237.1197200 | ||||||
cm-1 | 1791.4 | 1506.3 | 285.2 | ||||||||
eV | -6441.413 | 0.222 | -6441.191 | -6452.356 | 0.187 | -6452.169 | 10.942 | 0.035 | 10.978 | 0.000 | 6452.356 |