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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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Understanding the Electrochemical Stability Window of Polymer Electrolytes in Solid-State Batteries from Atomic-Scale Modeling: The Role of Li-Ion Salts
TL;DR: In this paper, solid polymer electrolytes (SPEs) are used for all-solid-state batteries, which is a promising category of materials to be used in all solid-state batte...
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Hydrogen bonding, solvation, and hydrolysis of cisplatin: a theoretical study.
TL;DR: The effects of this explicit solvation on the barrier to hydrolysis, and hence activation, of cisplatin are explored, indicating a slightly higher barrier than in the gas phase, leading to better agreement with experiment than either gas phase or continuum solvation calculations.
INVITED ARTICLE Damping functions in the effective fragment potential method
TL;DR: In this paper, several damping functions for Coulomb, induction, and dispersion interactions were implemented and analyzed within the framework of the general effective fragment potential (EFP) method.
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Metastable states of ruthenium (II) nitrosyl complexes and comparison with [Fe(CN)5NO]2−
S. I. Gorelsky,A. B. P. Lever +1 more
TL;DR: In this paper, the properties of ruthenium nitrosyl complexes are investigated by density functional theory and compared with those of [Fe(CN)5NO]2−.
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First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers
TL;DR: In this paper, the anharmonic potential energy surface of water has been computed ab initio using an augmented coupled cluster method and various basis sets, including Huzinaga-Dunning basis sets.
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.