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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 | -3029.1805939 | -3029.5809965 | 0.4004026 | -3029.1725961 | 0.4084004 | ||||||
cm-1 | 285.3 | 215.1 | 70.2 | ||||||||
eV | -82428.196 | 0.035 | -82428.161 | -82439.091 | 0.027 | -82439.065 | 10.896 | 0.009 | 10.904 | -82427.978 | 11.113 |