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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 | -342.1352684 | -342.5028967 | 0.3676282 | 0.0000000 | 342.5028967 | ||||||
cm-1 | 2926.1 | 2863.0 | 63.1 | ||||||||
eV | -9309.974 | 0.363 | -9309.611 | -9319.978 | 0.355 | -9319.623 | 10.004 | 0.008 | 10.011 | 0.000 | 9319.978 |