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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 | -557.8867762 | -558.3630045 | 0.4762284 | 0.0000000 | 558.3630045 | ||||||
cm-1 | 444.3 | 389.8 | 54.5 | ||||||||
eV | -15180.871 | 0.055 | -15180.816 | -15193.830 | 0.048 | -15193.782 | 12.959 | 0.007 | 12.966 | 0.000 | 15193.830 |