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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 | -138.7521237 | -139.0781533 | 0.3260296 | 0.0000000 | 139.0781533 | ||||||
cm-1 | 5743.2 | 5246.1 | 497.1 | ||||||||
eV | -3775.637 | 0.712 | -3774.925 | -3784.509 | 0.650 | -3783.859 | 8.872 | 0.062 | 8.933 | 0.000 | 3784.509 |