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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 | -138.4865574 | -138.8090928 | 0.3225354 | 0.0000000 | 138.8090928 | ||||||
cm-1 | 5783.6 | 5309.1 | 474.5 | ||||||||
eV | -3768.411 | 0.717 | -3767.694 | -3777.188 | 0.658 | -3776.529 | 8.777 | 0.059 | 8.835 | 0.000 | 3777.188 |