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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 | -138.5550690 | -138.8809936 | 0.3259246 | 0.0000000 | 138.8809936 | ||||||
cm-1 | 6023.8 | 5517.5 | 506.3 | ||||||||
eV | -3770.275 | 0.747 | -3769.528 | -3779.144 | 0.684 | -3778.460 | 8.869 | 0.063 | 8.932 | 0.000 | 3779.144 |