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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 | -1.7581974 | -2.1573936 | 0.3991962 | 0.0000000 | 2.1573936 | ||||||
cm-1 | 1753.0 | 2685.0 | -932.0 | ||||||||
eV | -47.843 | 0.217 | -47.626 | -58.706 | 0.333 | -58.373 | 10.863 | -0.116 | 10.747 | 0.000 | 58.706 |