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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 | -22.2490193 | -22.3912676 | 0.1422482 | 0.0000000 | 22.3912676 | ||||||
cm-1 | 378.4 | 353.8 | 24.6 | ||||||||
eV | -605.427 | 0.047 | -605.380 | -609.297 | 0.044 | -609.254 | 3.871 | 0.003 | 3.874 | 0.000 | 609.297 |