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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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Low-temperature Synthesis of Heterostructures of Transition Metal Dichalcogenide Alloys (WxMo1–xS2) and Graphene with Superior Catalytic Performance for Hydrogen Evolution
Yu Lei,Srimanta Pakhira,Kazunori Fujisawa,Xuyang Wang,Oluwagbenga Oare Iyiola,Nestor Perea Lopez,Ana Laura Elías,Lakshmy Pulickal Rajukumar,Chanjing Zhou,Bernd Kabius,Nasim Alem,Morinobu Endo,Ruitao Lv,Jose L. Mendoza-Cortes,Mauricio Terrones +14 more
TL;DR: In this article, stacked graphene and transition-metal dichalcogenide (TMD) alloys were used as hydrogen evolution catalysts for the hydrogen evolution reaction (HER).
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Global minimum structure searches via particle swarm optimization.
TL;DR: This is the first time the PSO technique has been used to perform global optimization of minimum structure search for chemical systems and successfully found the lowest‐energy structures of the LJ26 Lennard‐Jones cluster, anionic silicon hydride Si2H 5− , and triply hydrated hydroxide ion OH− (H2O)3.
Journal ArticleDOI
Voltage Dependent Solid Electrolyte Interphase Formation in Silicon Electrodes: Monitoring the Formation of Organic Decomposition Products
TL;DR: In this article, the authors employ an experimental strategy using 1H, 7Li, 19F, and 13C solid-state nuclear magnetic resonance (ssNMR) to gain insight into the decomposition products in the SEI formed on silicon electrodes.
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Theoretical Study of the Low-Barrier Hydrogen Bond in the Hydrogen Maleate Anion in the Gas Phase. Comparison with Normal Hydrogen Bonds
TL;DR: In this paper, the relative strengths of normal and low-barrier hydrogen bonds (LBHBs) in the gas phase were analyzed by means of quantum-mechanical and thermodynamic calculations on the mesaconic/citraconic and several maleic/fumaric cis/trans isomerization equilibria.
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.
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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.