Abstract
The calculation of the total electron energy Etotal and the enthalpy of formation of the compounds GeO2, C2H6, NH2CHO, C6H6, C5H5N and C6H4O2 has been performed using methods B1LYP, B1PW91, B3LYP, BHandH, BHandHLYP, BLYP, BP, CAMY-B3LYP, HTBS, KMLYP, LCY-BLYP, LCY-BP86, LCY-PBE, LDA, M06, M06-2X, M06-HF, M06L, mPBE, mPW, MPW1K, MPW1PW, O3LYP, OLYP, OPBE, OPBE0, PBE, PBE0, PBEsol, PW91, revPBE, revTPSS, RPBE, TPSS, TPSSH, X3LYP and HF in the slater basis QZ4P, aug-TZ2P and TZ2P, as well as DZ, and the errors of calculation of Etotal and Δ at the variation limit were determined. The QZ4P basis set and the settings of the ADF program were configured so that these errors can be attributed to the structure of DFT functionals. The dependence of the Etotal and based on type (size) of the basis set was studied. It has been demonstrated that the functional M06 has the smallest error independent from the incomplete basis set, and the optimal combinations are DFT/TZ2P, where DFT = OPBE, X3LYP, B3LYP, revTPSS, M06L, M06, TPSS, CAMY-B3LYP.
Published Version
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