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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 | -25.4260493 | -25.8299538 | 0.4039045 | 0.0000000 | 25.8299538 | ||||||
cm-1 | 150.0 | 134.5 | 15.5 | ||||||||
eV | -691.878 | 0.019 | -691.859 | -702.869 | 0.017 | -702.852 | 10.991 | 0.002 | 10.993 | 0.000 | 702.869 |