Journal ArticleDOI
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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Structures and electron detachment energies of uracil anions
TL;DR: In this paper, the authors studied Uracil and its radical anions with second-order perturbation theory, coupled-cluster theory and electron propagator methods with large, diffuse, atom-centered basis sets.
Journal ArticleDOI
How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models
TL;DR: A comparison with geometry-optimized clusters seems to show that it is important to check potential deficiencies in the force field in order for this to treat hydrogen bonding in a consistent manner.
Journal ArticleDOI
Reconciliation of chemical, enzymatic, spectroscopic and computational data to assign the absolute configuration of the DNA base lesion spiroiminodihydantoin.
TL;DR: Data inconsistent with the reported ECD assignments for the dSp diastereomers in the nucleoside context is presented, in which the first eluting isomer from a Hypercarb HPLC column was assigned to be the S configuration, and the second was assigned the R configuration.
Journal ArticleDOI
Proton-coupled electron transfer in a biomimetic peptide as a model of enzyme regulatory mechanisms.
Robin S. Sibert,Mira Josowicz,Fernando Porcelli,Gianluigi Veglia,Kevin Range,Bridgette A. Barry +5 more
TL;DR: A novel amino acid sequence that contains one tyrosine residue is designed, which is designed to develop an experimentally tractable peptide system in which the effect of proton and electron coupling can be investigated and is attributed to an interstrand pi-cation interaction, which stabilizes the tyrosyl radical.
Journal ArticleDOI
Theoretical investigation of F2NNO and F2NNO2 with density functional theory methods
TL;DR: Both ab initio methods and density functional theory (DFT) with two basis sets, 3-21G ∗ and 6-311+G(2D), have been applied to model geometries of F 2 NNO, F 2 NO 2 and their building components as discussed by the authors.
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.
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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.