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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 | -897.1460333 | -897.5072260 | 0.3611927 | 0.0000000 | 897.5072260 | ||||||
cm-1 | 3691.2 | 3121.5 | 569.7 | ||||||||
eV | -24412.585 | 0.458 | -24412.127 | -24422.414 | 0.387 | -24422.027 | 9.829 | 0.071 | 9.899 | 0.000 | 24422.414 |