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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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The performance of density-functional theory in challenging cases: Halogen oxides
TL;DR: In this paper, three density functionals (SVWN, B3LYP, and G96LYP) combined with a 6-311+G(2df) basis set were used to obtain geometries and vibrational frequencies, which were then compared with MP2 (second-order Moller-Plesset), QCISD, and CCSD(T) (coupled-cluster single double triple) results.
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Synthesis of novel inhibitors of α-amylase based on the thiazolidine-4-one skeleton containing a pyrazole moiety and their configurational studies
TL;DR: This work set out to rationally develop α-amylase inhibitors based on the thiazolidine-4-one scaffold and synthesized five newly synthesized hybrids with potential inhibitory properties as revealed through in vitro α-Amylase inhibition activity.
Journal ArticleDOI
Automated Transition State Theory Calculations for High-Throughput Kinetics
Pierre L. Bhoorasingh,Belinda L. Slakman,Fariba Seyedzadeh Khanshan,Jason Y Cain,Richard H. West +4 more
TL;DR: A high-throughput, fully automated, reaction rate calculation method, AutoTST, which integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator and performs better than rate estimates when the estimate is made by a poor analogy.
Journal ArticleDOI
Regression formulas for density functional theory calculated 1H and 13C NMR chemical shifts in toluene-d8.
TL;DR: It is demonstrated that, on a test set of 37 organic species with various functional moieties, linear scaling significantly improved the calculated shifts and was necessary to obtain more accurate results and recommend the use of the BMK functional.
Journal ArticleDOI
Different types of hydrogen bonds: correlation analysis of interaction energy components†
TL;DR: In this paper, the MP2/6-311++G(d,p) level of approximation was performed for the following complexes: (C2H2)2, FH···OCH2, NF3H+···HBeH, H3N···HF, NH4+−HBeF, (H2O)2 and HOH···NH3 The decomposition of the interaction energy for these H-bonded dimers was performed, showing that electrostatic and delocalization energy terms are the most important
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.