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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 | -138.7439433 | -139.0735927 | 0.3296494 | 0.0000000 | 139.0735927 | ||||||
cm-1 | 6010.5 | 5496.1 | 514.4 | ||||||||
eV | -3775.415 | 0.745 | -3774.669 | -3784.385 | 0.681 | -3783.703 | 8.970 | 0.064 | 9.034 | 0.000 | 3784.385 |