Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy”
We established a group contribution (GC) parametrization for the heat of formation of organic molecules, but, and this is new, revealed chemical accuracy (1 kcal/mol). Compared to previous approaches which did not achieve this result, we succeeded by (i) taking reliable and consistent experimental d...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | Engineering Proceedings |
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| Online Access: | https://www.mdpi.com/2673-4591/37/1/56 |