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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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Thermochemical Study of the Methoxy- and Dimethoxyphenol Isomers
TL;DR: In this paper, the gas-phase enthalpies of 2-, 3-, and 4-methoxyphenol and 2,3-, 2,6-, and 3,5-dimethoxymhenol in the gaseous phase were derived from the standard molar enthalps.
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Transition matrices and orbitals from reduced density matrix theory.
TL;DR: Two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition are reported, finding that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses.
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Matrix isolation FTIR and ab initio study of complexes between formic acid and nitrogen
TL;DR: In this paper, the structure, energy, and infrared spectra of nitrogen complexes of formic acid and its deuterated analogs have been investigated, and two minima on the complex potential energy surface were found.
Journal ArticleDOI
pKa of Acetate in Water: A Computational Study
TL;DR: This work provided a critical and comprehensive assessment of the quality of these theoretical models in the calculation of aqueous solvation free energies for the singly charged acetate and bicarbonate ions, as well as the doubly charge acetate dianion and carbonate diansion.
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Can H…σ, π…H+…σ and σ…H+…σ interactions be classified as H-bonded?
TL;DR: In this article, the authors analyzed the MP2-based analysis of the stabilization properties of FH-H 2, C 2 H 2, H 2 H + H 2 and H 2 …H + …H 2 with respect to specific interactions possessing characteristics attributed to hydrogen bonds.
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.
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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.
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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.
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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.