Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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TLDR
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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Gaussian‐1 theory: A general procedure for prediction of molecular energies
TL;DR: In this paper, a general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries, which is used to compute zero-point vibrational energy corrections.
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Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: Two new hybrid meta exchange-correlation functionals for thermochemistry, thermochemical kinetics, and nonbonded interactions are developed and it is drawn that the PW6B95, MPW1B 95, B98, B97-1, and TPSS1KCIS methods give the best results for a combination of thermochemistry and non bonding interactions.
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Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
Art D. Bochevarov,Edward Harder,Thomas F. Hughes,Jeremy R. Greenwood,Dale A. Braden,Dean M. Philipp,David Rinaldo,Mathew D. Halls,Jing Zhang,Richard A. Friesner +9 more
TL;DR: Jaguar as mentioned in this paper is an ab initio quantum chemical program that specializes in fast electronic structure predictions for molecular systems of medium and large size, such as density functional theory (DFT) and local second-order Moller-Plesset perturbation theory.
Journal ArticleDOI
Behavior of Ylides Containing N, O, and C Atoms as Hydrogen Bond Acceptors
TL;DR: In this paper, the formation of low-barrier hydrogen bonds between ylides and different neutral molecules was studied, and the analysis of the protonation energies and the optimized geometries, interaction energies, and characteristics of the electron density of the complexes showed that these ylsides are very good HB acceptors, forming stable complexes even with weak HB donors.
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Mechanisms of Oxygen Reduction Reaction on Nitrogen-Doped Graphene for Fuel Cells
Lipeng Zhang,Zhenhai Xia +1 more
TL;DR: In this paper, the authors used density functional theory (DFT) to demonstrate that the oxygen reduction reaction (ORR) on N-doped graphene is a direct fourelectron pathway, which is consistent with the experimental observations.
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.
Journal ArticleDOI
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.