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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 | -138.5526590 | -138.8760710 | 0.3234120 | 0.0000000 | 138.8760710 | ||||||
cm-1 | 5735.0 | 5257.6 | 477.4 | ||||||||
eV | -3770.210 | 0.711 | -3769.499 | -3779.010 | 0.652 | -3778.358 | 8.800 | 0.059 | 8.860 | 0.000 | 3779.010 |