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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 | -138.7514074 | -139.0810019 | 0.3295945 | 0.0000000 | 139.0810019 | ||||||
cm-1 | 5944.4 | 5420.8 | 523.5 | ||||||||
eV | -3775.618 | 0.737 | -3774.881 | -3784.587 | 0.672 | -3783.914 | 8.969 | 0.065 | 9.034 | 0.000 | 3784.587 |