Accuracy of AH_nequilibrium geometries by single determinant molecular orbital theory

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

“…The calculations were performed at the density functional theory (DFT) level using the B3LYP functional (involving the exchange functional by Becke (1988Becke ( , 1993b and the correlation functional by Lee et al 1988) and the BHandHLYP functional (Becke's (1993a) 'half-and-half functional'), as implemented in GAUSSIAN98 (Frisch et al 1998). A split-valence plus polarization 6-31G ÃÃ basis set (Ditchfield et al 1971;Hehre et al 1972;Hariharan & Pople 1973, 1974Gordon 1980) was used in all the calculations reported here.…”

Modulation of the exfoliated graphene work function through cycloaddition of nitrile imines

“…50 It was found that graphene models are more stable as open-shell singlet states than as closed-shell singlet and open-shell triplet states. 51 For this purpose, all calculations reported here were performed using Gaussian 09 (see details in the ESI ‡) using the (U) M06-2X level of theory 52,53 and 6-31G(d) basis set [54][55][56][57][58] as this method is reported to provide excellent energy values for cycloaddition reactions. 59 This approach therefore takes into account the dispersion interactions because the sp 2 framework of graphene can interact through p-stacking and CH-p interactions with the dipolarophile.…”

A theoretical study on the spectroscopy, structure, and stability of C2H3NS molecules

“…Starting structures were repeatedly generated as random arrangements of atoms placed at the nodes of a grid (spaced by 0.6 Å) inside a 6.5 × 6.5 × 6.5 Å rectangular box. Such initial atomic configurations were subjected to geometry optimization using density functional theory (DFT) at the B3LYP/4-31G** [29][30][31][32][33] level. Resultant structures were added to a database of bound species if they were different from any of those previously generated.…”