DOI: 10.1002/jcc.540080807. An evaluation of the performance of diffuse function‐augmented basis sets for second row elements, Na‐Cl

An evaluation of the performance of diffuse function‐augmented basis sets for second row elements, Na‐Cl

10.1002/jcc.540080807

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractThe energetic effects of the addition of diffuse functions to molecules with second‐row elements are much less dramatic than those for their first‐row counterparts. Although diffuse functions on second‐row elements have little effect on the geometries and vibrational frequencies of neutral molecules, significant changes are found for anions. While the largest basis set, 6‐31 + G*, generally performs best, the results at 3‐21 + G* are comparable, and this basis can be recommended for practical applications.

Bibliography

Spitznagel, G. W., Clark, T., von RaguÃ© Schleyer, P., & Hehre, W. J. (1987). An evaluation of the performance of diffuse functionâaugmented basis sets for second row elements, NaâCl. Journal of Computational Chemistry, 8(8), 1109â1116. Portico.

Authors 4

Günther W. Spitznagel (first)
Timothy Clark (additional)
Paul von Ragué Schleyer (additional)
Warren J. Hehre (additional)

References 45 Referenced 258

10.1021/ja00408a074 / J. Am. Chem. Soc. by Chandrashekhar J. (1981)
10.1002/jcc.540030311
10.1002/jcc.540040303
{'key': 'e_1_2_1_2_5', 'first-page': '579', 'volume': '1981', 'author': 'Clark T.', 'journal-title': 'J. Chem. Soc. Chem. Commun'} / J. Chem. Soc. Chem. Commun by Clark T.
{'key': 'e_1_2_1_2_6', 'first-page': '882', 'volume': '1981', 'author': 'Schleyer P. v. R.', 'journal-title': 'J. Chem. Soc. Chem. Commun'} / J. Chem. Soc. Chem. Commun by Schleyer P. v. R.
10.1021/ja00408a075 / J. Am. Chem. Soc. by Chandrashekhar J. (1981)
10.1021/ic50225a016
10.1021/jo00333a049
10.1016/0009-2614(82)80343-6 / Chem. Phys. Lett. by Chandrashekhar J. (1982)
10.1016/S0040-4020(01)91877-0
{'key': 'e_1_2_1_2_12', 'first-page': '1267', 'volume': '1982', 'author': 'Clark T.', 'journal-title': 'J.C.S. Perkin II'} / J.C.S. Perkin II by Clark T.
{'key': 'e_1_2_1_2_13', 'first-page': '93', 'volume': '1984', 'author': 'Clark T.', 'journal-title': 'J.C.S. Chem. Commun'} / J.C.S. Chem. Commun by Clark T.
10.1039/dc9847800203
10.1021/ja00334a001
10.1021/ja00288a009
10.1021/ic00145a025
10.1063/1.447079
10.1021/j150658a014
10.1021/ja00288a009
10.1021/ja00302a040
10.1021/ja00267a018
10.1016/S0040-4039(00)84965-5
10.1016/0009-2614(87)80077-5 / Chem. Phys. Lett. by Schleyer P. v. R. (1987)
{'key': 'e_1_2_1_3_2', 'first-page': '333', 'volume': '4', 'author': 'Radom L.', 'year': '1977', 'journal-title': 'Mod. Theor. Chem.'} / Mod. Theor. Chem. by Radom L. (1977)
{'key': 'e_1_2_1_3_3', 'first-page': '194', 'volume': '2', 'author': 'Hopkinson A. C.', 'year': '1977', 'journal-title': 'Prog. Theor. Org. Chem.'} / Prog. Theor. Org. Chem. by Hopkinson A. C. (1977)
10.1146/annurev.pc.28.100177.000311
10.1071/CH9761635 / Aust. J. Chem. by Radom L. (1975)
{'key': 'e_1_2_1_5_2', 'first-page': '50', 'volume': '16', 'author': 'Cársky P.', 'year': '1980', 'journal-title': 'Lect. Notes Chem.'} / Lect. Notes Chem. by Cársky P. (1980)
10.1021/ja00477a016
(c)A.StreitwieserJr. private communication.
10.1016/0009-2614(84)80058-5
10.1063/1.448335 / J. Chem. Phys. by However (1985)
(a)Gaussian 82 Carnegie‐Mellon University J. S.Binkley M.Frisch K.Raghavachari D.DeFrees H. B.Schlegel R.Whiteside E.Fluder R.SeegerandJ. A.Pople;
{'key': 'e_1_2_1_8_3', 'first-page': '86', 'volume-title': 'Ab Initio Molecular Orbital Theory', 'author': 'Hehre W. J.', 'year': '1986'} / Ab Initio Molecular Orbital Theory by Hehre W. J. (1986)
10.1002/jcc.540030212
10.1103/PhysRev.46.618
10.1002/qua.560140109 / Int. J. Quantum Chem. by Krishnan R. (1978)
10.1063/1.439657
10.1021/ja00523a008
10.1021/ja00374a017
10.1021/ja00383a007
10.1063/1.1677527
10.1007/BF00533485
10.1063/1.430801
10.1063/1.444267

Dates

Type	When
Created	20 years, 7 months ago (Jan. 1, 2005, 7:26 p.m.)
Deposited	1 year, 10 months ago (Oct. 21, 2023, 6:50 a.m.)
Indexed	3 weeks, 1 day ago (July 30, 2025, 11 a.m.)
Issued	37 years, 8 months ago (Dec. 1, 1987)
Published	37 years, 8 months ago (Dec. 1, 1987)
Published Online	20 years, 11 months ago (Sept. 7, 2004)
Published Print	37 years, 8 months ago (Dec. 1, 1987)

Funders 0

None

BibTeX

@article{Spitznagel_1987, title={An evaluation of the performance of diffuse function‐augmented basis sets for second row elements, Na‐Cl}, volume={8}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540080807}, DOI={10.1002/jcc.540080807}, number={8}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Spitznagel, Günther W. and Clark, Timothy and von Ragué Schleyer, Paul and Hehre, Warren J.}, year={1987}, month=dec, pages={1109–1116} }

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