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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 | -138.7508983 | -139.0763456 | 0.3254473 | 0.0000000 | 139.0763456 | ||||||
cm-1 | 5691.4 | 5202.3 | 489.1 | ||||||||
eV | -3775.604 | 0.706 | -3774.898 | -3784.460 | 0.645 | -3783.815 | 8.856 | 0.061 | 8.917 | 0.000 | 3784.460 |