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On calculation of thermodynamic properties of polycyclic aromatic hydrocarbons

✍ Scribed by Olga V. Dorofeeva; Lev V. Gurvich; Sven J. Cyvin

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
553 KB
Volume
102
Category
Article
ISSN
0040-6031

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Modified calculations of hydrocarbon the
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✍ Min Hsien Liu; Cheng Chen πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 92 KB

## Abstract A test set of 65 hydrocarbons was examined to elucidate theoretically their thermodynamic properties by performing the density‐functional theory (DFT) and __ab initio__ calculations. All the calculated data were modified using a three‐parameter calibration equation and the least‐squares