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
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Nitrogen fixation and reduction at boron
Marc-André Légaré,Guillaume Bélanger-Chabot,Rian D. Dewhurst,Eileen Welz,Ivo Krummenacher,Bernd Engels,Holger Braunschweig +6 more
TL;DR: The authors treated boron-based precursors with potassium under a nitrogen atmosphere to produce several compounds with sandwiched dinitrogen between two boran centers in reduced motifs reminiscent of metal complexes.
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Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles
Marie Zgarbová,Michal Otyepka,Michal Otyepka,Jiří Šponer,Jiří Šponer,Arnošt Mládek,Pavel Banáš,Pavel Banáš,Thomas E. Cheatham,Petr Jurečka +9 more
TL;DR: The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations, and improve the description of the syn region and the syn–anti balance as well as enhance MD simulations of various RNA structures.
Journal ArticleDOI
Computational tools for the electron localization function topological analysis
TL;DR: The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described.
Journal ArticleDOI
Merck molecular force field. IV. conformational energies and geometries for MMFF94
TL;DR: In this article, the authors describe the parameterization and performance of MMFF94 for conformational energies, rotational barriers, and equilibrium torsion angles from high-quality computational data.
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Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods
TL;DR: A benchmark database of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions has been developed by using Weizmann 1 calculations, and 29 DFT methods and 6 ab initio wave function theory (WFT) methods have been tested against the new database as well as against an older database for hydrogen atom transfer reactions.
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.
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.