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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 | -138.2474412 | -138.5813925 | 0.3339514 | 0.0000000 | 138.5813925 | ||||||
cm-1 | 5693.9 | 5229.3 | 464.6 | ||||||||
eV | -3761.904 | 0.706 | -3761.198 | -3770.991 | 0.648 | -3770.343 | 9.087 | 0.058 | 9.145 | 0.000 | 3770.991 |