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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 | -896.9305652 | -897.2922416 | 0.3616764 | 0.0000000 | 897.2922416 | ||||||
cm-1 | 3668.4 | 3005.4 | 663.0 | ||||||||
eV | -24406.722 | 0.455 | -24406.267 | -24416.564 | 0.373 | -24416.191 | 9.842 | 0.082 | 9.924 | 0.000 | 24416.564 |