Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes

Chang Kon Kim; Hui Zhang; Sung Hoon Yoon; Jongok Won; Myung-Jin Lee; Chan Kyung Kim

doi:10.1021/jp802918b

Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp802918b ◽

2009 ◽

Vol 113 (2) ◽

pp. 513-519 ◽

Cited By ~ 11

Author(s):

Chang Kon Kim ◽

Hui Zhang ◽

Sung Hoon Yoon ◽

Jongok Won ◽

Myung-Jin Lee ◽

...

Keyword(s):

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Basis Set ◽

Basis Set Superposition Error ◽

Cation Complexes ◽

Optimized Geometries

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Conformational and vibrational analysis of 18-crown-6–alkali metal cation complexes

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.170 ◽

2014 ◽

Vol 132 ◽

pp. 70-83 ◽

Cited By ~ 11

Author(s):

A.A. Al-Kahtani ◽

N.A. Al-Jallal ◽

A.A. El-Azhary

Keyword(s):

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Vibrational Analysis ◽

Cation Complexes

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Experimental and Theoretical Study of the Vibrational Spectra of 12-Crown-4−Alkali Metal Cation Complexes

The Journal of Physical Chemistry A ◽

10.1021/jp062654l ◽

2006 ◽

Vol 110 (28) ◽

pp. 8676-8687 ◽

Cited By ~ 18

Author(s):

S. Al-Rusaese ◽

A. A. Al-Kahtani ◽

A. A. El-Azhary

Keyword(s):

Alkali Metal ◽

Vibrational Spectra ◽

Metal Cation ◽

Theoretical Study ◽

Alkali Metal Cation ◽

Cation Complexes

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Role of methylation on the thermochemistry of alkali metal cation complexes of amino acids: N-methyl proline

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2012.08.021 ◽

2013 ◽

Vol 345-347 ◽

pp. 109-119 ◽

Cited By ~ 5

Author(s):

Abhigya Mookherjee ◽

P.B. Armentrout

Keyword(s):

Amino Acids ◽

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Cation Complexes

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Energy Minimization Calculations on the Alkali Metal Cation Complexes of Valinomycin

Annals of the New York Academy of Sciences ◽

10.1111/j.1749-6632.1986.tb20956.x ◽

1986 ◽

Vol 482 (1 Computer Simu) ◽

pp. 248-248

Author(s):

JOSEPH N. KUSHICK ◽

REMO A. MASUT

Keyword(s):

Alkali Metal ◽

Metal Cation ◽

Energy Minimization ◽

Alkali Metal Cation ◽

Cation Complexes

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Cation–π complexes between alkali metal cation andpara-halogenophenols. Structures, binding energies and thermodynamic properties: DFT study and CCSD(T) complete basis set limit calculations

Molecular Physics ◽

10.1080/00268970600652839 ◽

2006 ◽

Vol 104 (13-14) ◽

pp. 2317-2325 ◽

Cited By ~ 5

Author(s):

W. Zierkiewicz ◽

D. Michalska ◽

J. Černý ◽

P. Hobza

Keyword(s):

Thermodynamic Properties ◽

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Binding Energies ◽

Basis Set ◽

Dft Study ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Evaluation of Alkali Metal Cation Affinities and Basicities Using Extrapolation to the Complete Basis Set Limit

The Journal of Physical Chemistry A ◽

10.1021/jp4090316 ◽

2014 ◽

Vol 118 (10) ◽

pp. 1906-1917 ◽

Cited By ~ 12

Author(s):

Charly Mayeux ◽

Peeter Burk

Keyword(s):

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Basis Set ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit

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Alkali metal cation-ligand affinities: Basis set superposition correction for the Gaussian protocols

The Journal of Chemical Physics ◽

10.1063/1.1360196 ◽

2001 ◽

Vol 114 (16) ◽

pp. 7045-7051 ◽

Cited By ~ 25

Author(s):

F. M. Siu ◽

N. L. Ma ◽

C. W. Tsang

Keyword(s):

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Basis Set

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A “slow-cooling” Monte Carlo conformational space study of 18-crown-6 and its alkali metal cation complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80098-7 ◽

1994 ◽

Vol 308 ◽

pp. 125-140 ◽

Cited By ~ 5

Author(s):

László von Szentpály ◽

Igor L. Shamovsky ◽

Veronica V. Nefedova ◽

Vladimir E. Zubkus

Keyword(s):

Monte Carlo ◽

Alkali Metal ◽

Metal Cation ◽

Alkali Metal Cation ◽

Conformational Space ◽

Slow Cooling ◽

Cation Complexes

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Cation and Anion Dependence of Stable Geometries and Stabilization Energies of Alkali Metal Cation Complexes with FSA–, FTA–, and TFSA–Anions: Relationship with Physicochemical Properties of Molten Salts

The Journal of Physical Chemistry B ◽

10.1021/jp409113z ◽

2013 ◽

Vol 117 (50) ◽

pp. 16212-16218 ◽

Cited By ~ 16

Author(s):

Seiji Tsuzuki ◽

Keigo Kubota ◽

Hajime Matsumoto

Keyword(s):

Alkali Metal ◽

Physicochemical Properties ◽

Metal Cation ◽

Molten Salts ◽

Alkali Metal Cation ◽

Stabilization Energies ◽

Cation Complexes

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Macrocyclic chemistry in the gas phase: intrinsic cation affinities and complexation rates for alkali metal cation complexes of crown ethers and glymes

Journal of the American Chemical Society ◽

10.1021/ja00066a045 ◽

1993 ◽

Vol 115 (13) ◽

pp. 5736-5744 ◽

Cited By ~ 102

Author(s):

In-Hou Chu ◽

Hong Zhang ◽

David V. Dearden

Keyword(s):

Alkali Metal ◽

Gas Phase ◽

Crown Ethers ◽

Metal Cation ◽

Alkali Metal Cation ◽

Cation Complexes

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