6‐31G* basis set for third‐row atoms

Abstract

Medium basis sets based upon contractions of Gaussian primitivesare developed for the third-row elements Ga through Kr. The basis functions generalize the 6-31G and 6-31G * sets commonly used for atoms up to Ar. A reexamination of the 6-31G * basis set for K and Ca developed earlier leads to the inclusion of 3d orbitals into the valence space for these atoms. Now the 6-31G basis for the whole third-row K through Kr has six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s, 4p, and 3d. The nature of the polarization functions for third-row atoms is reexamined as well. The polarization functions for K, Ca, and Ga through Kr are single set of Cartesian d-type primitives. The polarization functions for transition metals are defined to be a single 7f set of uncontracted primitives. Comparison with experimental data shows good agreement with bond lengths and angles for representative vapor-phase metal complexes.

Structural factors affecting 13C NMR chemical shifts of cellulose: a computational study

“…To assess the effect of different glycosidic bond angles (Rassolov et al 2001;Zhao and Truhlar 2008) in Gaussian 09 (Frisch et al 2010), a reliable method that has been applied constantly to obtain reasonable molecular structures for organic molecules (Fradon et al 2017;Khansari et al 2017;Zhao and Truhlar 2008;Zhou et al 2017). Forty-nine cellulose tetramer chain conformations with different U/W angles were generated for each C6 conformers (gg: C4-C5-C6-O6 = 57.2°; gt: C4-C5-C6-O6 = 178.1°; tg: C4-C5-C6-O6 = 285.7°).…”

“…This protocol has been shown to achieve an RMS error of better than 3 ppm for cellulose Ib and Ia (Kubicki et al 2013;Toukach and Ananikov 2013;Wang et al 2016b). The modified Perdue-Wang exchange-correlation functional mPW1PW91 (Adamo and Barone 1998) with the 6-31G(d) basis set (Rassolov et al 2001) and gauge-independent atomic orbitals (GIAO) (Bühl et al 1999;Cheeseman et al 1996;Karadakov 2006;Lodewyk et al 2011;Schreckenbach and Ziegler 1995;Wiitala et al 2006;Wolinski et al 1990) method in Gaussian 09 were used. Chemical shifts were calculated using the multi-reference method.…”

Tetrathiafulvalene–Polychlorotriphenylmethyl Dyads: Influence of Bridge and Open‐Shell Characteristics on Linear and Nonlinear Optical Properties

“…[39] The well-established hybrid exchange-correlation B3LYP functional [40] was used in combination with the standard split-valence Pople's 6-31G** basis set [41] and the polarizable continuum solvent model (PCM) to optimize the structure of the molecules. [42] Radical 1a-1c compounds were computed as doublets using the spin-unrestricted UB3LYP/6-31G**+PCM protocol.…”

Understanding the Structure, Substituent Effect, Natural Bond Analysis and Aromaticity of Osmabenzyne: A DFT Study

“…The calculations of systems contain C, Br, O, N, Cl, P, F and H described by the standard 6-31G(d,p) basis set [15][16][17][18][19][20][21] . For Os element standard LANL2DZ basis set [22][23][24] is used and Os described by effective core potential (ECP) of Wadt and Hay pseudopotential 22 with a doublet-ξ valence using the LANL2DZ.…”