6‐31G* basis set for third‐row atoms (original) (raw)
Molecular orbital theory of the properties of inorganic and organometallic compounds. 3.STO-3G basis sets for first- and second-row transition metals
William Pietro
Journal of Computational Chemistry, 1983
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Molecular orbital theory of the properties of inorganic and organometallic compounds. 2. STO-NG basis sets for fourth-row main-group elements
William Pietro
Inorganic Chemistry, 1981
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Molecular orbital theory of the properties of inorganic and organometallic compounds. 1. STO-NG basis sets for third-row main-group elements
William Pietro
Inorganic Chemistry, 1980
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Extension of complete basis set model chemistries to molecules containing third row atoms Ga–Kr
Vinuthaa Murthy
The Journal of Chemical Physics, 2003
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Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc–Zn
Paul Redfern
The Journal of Chemical Physics, 2008
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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
Kirk A Peterson, Cristina Puzzarini
The Journal of Chemical Physics, 2005
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Polarization consistent basis sets. VIII. The transition metals Sc-Zn
Frank Jensen
The Journal of Chemical Physics, 2013
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Alkali and alkaline earth metal compounds: core—valence basis sets and importance of subvalence correlation
Gershom Jan Martin
Molecular Physics, 2003
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Extended Gaussian‐type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS‐21 G Basis for Li to Ca and Ga to Kr atoms
Bernard Silvi
International Journal of Quantum Chemistry, 1992
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Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
Thom Dunning
Theoretical Chemistry Accounts, 2011
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Spin-State-Corrected Gaussian-Type Orbital Basis Sets
mireia guell
Journal of Physical Chemistry A, 2010
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Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects: The Third-Row Atoms Gallium through Krypton †
Kirk A Peterson, Nathan Deyonker
The Journal of Physical Chemistry A, 2007
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The Full Story of the Electron Configurations of the Transition Elements
W. H. Eugen Schwarz
Journal of Chemical Education, 2010
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Periodic table of 3d-metal dimers and their ions
harry partridge
The Journal of Chemical Physics, 2004
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Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets
Pere Alemany
Journal of Solid State Chemistry, 2003
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Ab initio studies of simple compounds of 3d metals
Djamaladdin Musaev
Journal of Structural Chemistry, 1986
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Rational Design of atomic gaussian basis sets for Ab initio calculations of the dipole polarizabilities and hyperpolarizabilities. I. Optimized polarization sets for the first-row atoms from B to F
Marina Balakina
Journal of Computational Methods in Sciences and Engineering, 2004
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Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms
Zuzana Benková
Theoretical Chemistry Accounts, 2005
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The Chemical Bond in Dimers of Group V and VII Transition Metals.
Valentyna Shvets
Journal of Strucrural Chemistry. – 1987. – Vol. 28. – No. 9. – P. 1874-1876, 1987
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Electronic Structure and Bonding in Tricoordinate Amido Complexes of Transition Metals
Pere Alemany
Inorg Chem, 1999
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On the electronic structure of transition metal complexes. I. An INDO‐MO investigation of some octahedral complex ions
Rifaat Hilal
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Transition metal configurations and limitations of the orbital approximation
Eric Scerri
1989
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Atomic orbital basis sets
Frank Jensen
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012
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Extension of Gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga–Kr
John Pople
The Journal of Chemical Physics, 2001
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Atomic structure and electronic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline">mml:mrowmml:msub<mml:mi mathvariant="normal">Nimml:mn3<mml:mi mathvariant="normal">Almml:mrowmml:mo(mml:mn111<...
Barbara Pieczyrak
Physical Review B, 2007
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Electric field gradients of transition metal complexes from density functional theory: assessment of functionals, geometries and basis sets
Ragnar Björnsson
2010
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Polarized basis sets of Slater-type orbitals: H to Ne atoms
Guillermo Ramírez
Journal of Computational Chemistry, 2003
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A systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations
David Feller
1979
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Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems
Andreas Koster, Patrizia Calaminici
The Journal of Chemical Physics, 2007
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Comparison of the Standard 6-31G and Binning-Curtiss Basis Sets for Third Row Elements
shahidul islam
Journal of Chemical Theory and Computation, 2008
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The performance of the new 6-31G## basis set: Molecular structures and vibrational frequencies of transition metal carbonyls
Sergiy Okovyty
Journal of Computational Chemistry, 2007
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