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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 | -540.7371829 | -541.0622695 | 0.3250865 | 0.0000000 | 541.0622695 | ||||||
cm-1 | 1145.5 | 961.5 | 184.0 | ||||||||
eV | -14714.207 | 0.142 | -14714.065 | -14723.053 | 0.119 | -14722.934 | 8.846 | 0.023 | 8.869 | 0.000 | 14723.053 |