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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
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Molecular Structure and Infrared Spectra of 4-Fluorophenol: A Combined Theoretical and Spectroscopic Study
TL;DR: In this paper, the molecular structure of para-fluorophenol (p-FPhOH) has been calculated using the MP2 and density functional (B3LYP) methods with the extended 6-311++G(df,pd) basis set.
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Relative Abilities of Fluorine and Chlorine to Stabilize Carbenium Ions: Crystal Structures of Two Fluoro-Substituted Carbocations and of As2F11-
TL;DR: The first crystal structures of fluoro-substituted carbocations and of the As2F11- anion were reported in this article, where the experimental geometries of the carbenium ions in [(CH3)2CF]+AsF6-, [(m-CF3C6H4)(C 6H5)CF]-AsF5]-Anion, and [(mCF3c6H 4(C 6h5) CF]-As2F 11-Anion were compared with the comparison with that of the [(o-ClC
Journal ArticleDOI
Geometrical and optical benchmarking of copper guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory†
Alexander Hoffmann,Martin Rohrmüller,Anton Jesser,Ines dos Santos Vieira,Wolf Gero Schmidt,Sonja Herres-Pawlis +5 more
TL;DR: It is concluded that extensive benchmarking allows for the quantitative analyses of the CT behavior of copper bis(chelate) complexes within TD‐DFT and that DFT identifies the correct conformational minimum and that the MLCTs are strongly dependent on the torsion of the chelate angles at the copper center.
Journal ArticleDOI
Effect of waters of crystallization on terahertz spectra: anhydrous oxalic acid and its dihydrate.
TL;DR: The primary molecular motion contributions to the terahertz vibrations of oxalic acid dihydrate were found to originate in the external motions of the cocrystallized H(2)O molecules, which is attributed to increased anharmonicity of the vibrational motions in the diHydrate system versus the anhydrous system.
Journal ArticleDOI
Molecular basis for nanoscopic membrane curvature generation from quantum mechanical models and synthetic transporter sequences.
Nathan W. Schmidt,Michael Lis,Kun Zhao,Ghee Hwee Lai,Anastassia N. Alexandrova,Gregory N. Tew,Gerard C. L. Wong +6 more
TL;DR: It is suggested that it is possible to achieve deterministic molecular design of pore-forming peptides via synthetic oxaorbornene-based transporter sequences without the geometric constraints of polypeptide backbones.
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.
Journal ArticleDOI
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.