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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 | -138.5940937 | -138.9160771 | 0.3219833 | 0.0000000 | 138.9160771 | ||||||
cm-1 | 5771.2 | 5296.9 | 474.3 | ||||||||
eV | -3771.337 | 0.716 | -3770.622 | -3780.099 | 0.657 | -3779.442 | 8.762 | 0.059 | 8.820 | 0.000 | 3780.099 |