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231223s2008 xx ||||| 00| ||eng c |
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|a pubmed24n0570.xml
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|a (DE-627)NLM170882373
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|a (NLM)17568433
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Ding, Yun
|e verfasserin
|4 aut
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|a Efficient bond function basis set for pi-pi interaction energies
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|c 2008
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|a Text
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|a ohne Hilfsmittel zu benutzen
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|2 rdamedia
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|a Band
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|2 rdacarrier
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|a Date Completed 27.03.2008
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008.
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|a Systematic study has been carried out to investigate the accuracy of mid-bond functions in describing pi-pi interactions in benzene dimer. Potential energy curves are calculated for the sandwich, T-shaped, and parallel-displaced configurations of benzene dimer by adding bond functions in MP2 (second-order Møller-Plesset perturbation theory) calculations with a wide range of split-valence and augmented, correlation-consistent basis sizes. At MP2 level, the largest basis set used with a bond function (denoted aug-cc-pVDZf-6s6p4d2f) differs by only approximately 0.1 kcal/mol relative to the result obtained from the standard aug-cc-pVQZ basis calculation (without the bond function). The calculated potential energy curves from the bond function basis aug-cc-pVDZf-6s6p4d2f and the larger standard basis aug-cc-pVTZ are in excellent agreement with each other for all three configurations. The number of bond function basis aug-cc-pVDZf-6s6p4d2f is 526 compared to 828 of aug-cc-pVTZ and 1512 of aug-cc-pVQZ. Current study shows that bond functions can be effectively employed to give accurate description of pi-pi interactions with the addition of only a minimal number of bond functions
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Benzene
|2 NLM
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|a J64922108F
|2 NLM
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|a Mei, Ye
|e verfasserin
|4 aut
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|a Zhang, John Z H
|e verfasserin
|4 aut
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|a Tao, Fu-Ming
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 2 vom: 30. Jan., Seite 275-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:29
|g year:2008
|g number:2
|g day:30
|g month:01
|g pages:275-9
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|d 29
|j 2008
|e 2
|b 30
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|h 275-9
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