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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 | -184.0379499 | -184.5112766 | 0.4733267 | 0.0000000 | 184.5112766 | ||||||
cm-1 | 1855.7 | 2264.0 | -408.3 | ||||||||
eV | -5007.927 | 0.230 | -5007.697 | -5020.807 | 0.281 | -5020.526 | 12.880 | -0.051 | 12.829 | 0.000 | 5020.807 |