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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 | -2735.4469440 | -2735.7641860 | 0.3172420 | 0.0000000 | 2735.7641860 | ||||||
cm-1 | 70.7 | 145.0 | -74.3 | ||||||||
eV | -74435.297 | 0.009 | -74435.288 | -74443.929 | 0.018 | -74443.911 | 8.633 | -0.009 | 8.623 | 0.000 | 74443.929 |