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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 | -5141.9186092 | -5142.3086070 | 0.3899978 | 0.0000000 | 5142.3086070 | ||||||
cm-1 | 143.3 | 138.3 | 5.0 | ||||||||
eV | -139918.721 | 0.018 | -139918.703 | -139929.333 | 0.017 | -139929.316 | 10.612 | 0.001 | 10.613 | 0.000 | 139929.333 |