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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 | -289.1667825 | -289.4367860 | 0.2700035 | 0.0000000 | 289.4367860 | ||||||
cm-1 | 920.2 | 859.2 | 61.0 | ||||||||
eV | -7868.628 | 0.114 | -7868.514 | -7875.975 | 0.107 | -7875.869 | 7.347 | 0.008 | 7.355 | 0.000 | 7875.975 |