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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 | -342.1333184 | -342.5008258 | 0.3675074 | 0.0000000 | 342.5008258 | ||||||
cm-1 | 2870.7 | 2833.0 | 37.7 | ||||||||
eV | -9309.921 | 0.356 | -9309.565 | -9319.921 | 0.351 | -9319.570 | 10.000 | 0.005 | 10.005 | 0.000 | 9319.921 |