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Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
Citations
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The significant role of the intermolecular CH⋯O/N hydrogen bonds in governing the biologically important pairs of the DNA and RNA modified bases: a comprehensive theoretical investigation
TL;DR: The studies reported here advance the understanding of the biological role of the weak CH⋯O/N H-bonds, that dictates the requirements for the structural and dynamical similarity of the canonical and mismatched pairs with Watson–Crick (WC) geometry, which facilitates their enzymatic incorporation into the DNA double helix during DNA replication.
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Factors Favoring Efficient Bifunctional Catalysis. Study of a Ruthenium(II) Hydrogenation Catalyst Containing an N-Heterocyclic Carbene with a Primary Amine Donor
TL;DR: In this article, an alcohol-assisted outer-sphere bifunctional mechanism is proposed for the H2 hydrogenation of ketones catalyzed by the ruthenium(II) precatalyst [RuCp*(C-NH2)py]PF6 (2; Cp* = pentamethylcyclopentadienyl ligand, CNH2 = N-heterocyclic carbene (NHC) with a tethered primary amine donor, py = pyridine) when activated by an alkoxide base.
Journal ArticleDOI
Density Functional Study of Some Germylene Insertion Reactions
Ming-Der Su,San-Yan Chu +1 more
TL;DR: In this paper, complete geometry optimizations were carried out using density functional theory to study potential energy surfaces for the insertion of germylene into C−H bonds of methane, and all the stationary points were determined at the B3LYP/6-311G* level of theory.
Journal ArticleDOI
New medium-size basis sets to evaluate the dispersion interaction of hydrocarbon molecules
TL;DR: In this paper, a medium-size basis set was proposed to evaluate efficiently the dispersion interactions of hydrocarbon molecules, which is called aug(d,p)-6-311G** basis set by the augmentation of the diffuse f and d functions.
Journal ArticleDOI
The evaluation of molecular electron affinities
TL;DR: The performance of a variety of levels of theory in evaluating molecular electron affinities (EAs) has been systematically examined in this article, and the results appear to be significantly affected by spin contamination in the UHF wavefunctions.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.