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Heats of formation for aluminium compounds with EnAt1 and EnAt2

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Abstract

Enthalpies of formation of twenty-nine compounds of aluminium were calculated employing various density functional theory (DFT) (B3LYP, B2PLYP, LC-wPBE, PBE1PBE, BMK, M06 and M06-2X) and composite methods (EnAt1, EnAt2, G3X-CEP, G3X(CCSD)-CEP and G4), using atomization. The best agreement with experimental data was achieved by using Gn and Gn-CEP multilevel techniques. It was found that the best performance among DFT methods within the atomization approach demonstrated the long range corrected M06-2X level theory. The mean absolute error calculated for EnAt1 and EnAt2, which has recently been reported as a very accurate method for calculating enthalpies of formation, for 248 compounds from the G3/05 test set presented the best results when compared with functional DFT.

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Acknowledgements

The author would like to acknowledge The National Center of High Performance Computing in Ceará (CENAPAD-UFC) for access to their computational facilities.

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  1. Instituto de Ciências Exatas e Tecnologia, Universidade Federal do Amazonas, Campus de Itacoatiara, Itacoatiara, Amazonas, 69100-021, Brazil

    Cleuton de Souza Silva

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de Souza Silva, C. Heats of formation for aluminium compounds with EnAt1 and EnAt2. Theor Chem Acc 139, 135 (2020). https://doi.org/10.1007/s00214-020-02642-8

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