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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 | -534.0086970 | -534.2264315 | 0.2177345 | 0.0000000 | 534.2264315 | ||||||
cm-1 | 1035.3 | 961.7 | 73.6 | ||||||||
eV | -14531.116 | 0.128 | -14530.987 | -14537.040 | 0.119 | -14536.921 | 5.925 | 0.009 | 5.934 | 0.000 | 14537.040 |