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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.3974
|2 doi
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|a pubmed24n0760.xml
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|a (NLM)23749459
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Kupka, Teobald
|e verfasserin
|4 aut
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|a Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 07.06.2014
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|a Date Revised 08.07.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2013 John Wiley & Sons, Ltd.
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|a A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2 O, H2 O, HF, F2 , HCN, SiH4 and H2 S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method leads to a fairly accurate estimation of nuclear magnetic shieldings and considerable saving of computational efforts
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a CBS
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|a CCSD(T)
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|a DFT
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|a aug-cc-pVTZ-J
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|a isotropic nuclear magnetic shielding
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|a pcS-2
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|a Water
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|a Hydrogen Cyanide
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|a Hydrogen
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|a Fluorides
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|a Hydrofluoric Acid
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|a Z4152N8IUI
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|a Stachów, Michał
|e verfasserin
|4 aut
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|a Kaminsky, Jakub
|e verfasserin
|4 aut
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|a Sauer, Stephan P A
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 51(2013), 8 vom: 07. Aug., Seite 482-9
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:51
|g year:2013
|g number:8
|g day:07
|g month:08
|g pages:482-9
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|u http://dx.doi.org/10.1002/mrc.3974
|3 Volltext
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