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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2181
|2 doi
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|a pubmed24n0592.xml
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|a DE-627
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|a eng
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|a Alkorta, Ibon
|e verfasserin
|4 aut
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|a A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
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|c 2008
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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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|a Date Completed 16.04.2008
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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 Copyright (c) 2008 John Wiley & Sons, Ltd.
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|a Several theoretical methods have been used to compute (2)J(HH) in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide (1)J(XH) spin-spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Anions
|2 NLM
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|a Boranes
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|a Cations
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|a Metals
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|a Water
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|a 059QF0KO0R
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|a Hydrogen
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|a Methane
|2 NLM
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|2 NLM
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|a Provasi, Patricio F
|e verfasserin
|4 aut
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|a Aucar, Gustavo A
|e verfasserin
|4 aut
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|a Elguero, José
|e verfasserin
|4 aut
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 46(2008), 4 vom: 07. Apr., Seite 356-61
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:46
|g year:2008
|g number:4
|g day:07
|g month:04
|g pages:356-61
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|u http://dx.doi.org/10.1002/mrc.2181
|3 Volltext
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