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
Citations
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A New Totally Flat N(sp2)C(sp2)N(sp2) Pincer Palladacycle: Synthesis and Photoluminescent Properties
Crestina S. Consorti,Gunter Ebeling,Fabiano Severo Rodembusch,Valter Stefani,Paolo Roberto Livotto,Frank Rominger,Frank H. Quina,Chang Yihwa,Jairton Dupont +8 more
TL;DR: A very low fluorescence emission was revealed by the pincer palladacycle 2 in both solution and the solid state, which has been ascribed to an excimeric emission due to the particular structure (rigid and totally flat) of 2 in theSolid state.
Journal ArticleDOI
Matrix Infrared Spectra and ab Initio Calculations of the Nitrous Acid Complexes with N2 and CO
TL;DR: In this article, the structure and spectral characteristics of the complexes formed between the two isomers of nitrous acid and nitrogen or carbon monoxide were carried out on the electron correlation level with the 6-31G(d,p) basis set.
Journal ArticleDOI
Infrared and ultraviolet spectral signatures and conformational preferences of jet-cooled serotonin.
TL;DR: The conformational preferences of serotonin differ from those of tryptamine most notably in the selective stabilization observed for the Gph(out)/anti-OH conformer SERO(C), which makes it the second-most intense transition in the ultraviolet spectrum, surpassed only by the Gpy(out/anti- OH conformerSERO(A).
Journal ArticleDOI
Basis set dependence of the doubly hybrid XYG3 functional
Igor Ying Zhang,Yi Luo,Xin Xu +2 more
TL;DR: While HOF predictions were prone to basis set deficiencies, the basis set dependences in calculating BDEs, RBHs, and NBIs were mild and converged fast with the increase of basis set size.
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Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the β-p-NCC6F4CNSSN. Molecular Magnet
Mercè Deumal,Jeremy M. Rawson,Andrés E. Goeta,Judith A. K. Howard,Royston C. B. Copley,Michael A. Robb,Juan J. Novoa +6 more
TL;DR: The chi(T) curve, computed below 36 K at the limit of zero magnetic field by using the 12 K magnetic topology, reproduces the shape of the residual magnetic susceptibility (having subtracted the contribution to the magnetization arising from spin canting).
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.
Journal ArticleDOI
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.