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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Dec-2016negativemodel_DMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_SO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg15-Dec-2016W72Mo60_muO_muSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg15-Dec-2016W132_muOmuSMelgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg13-Dec-2016fullcapsule_CH3COOMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016positivemodel_BMelgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg13-Dec-2016negativemodel_SO3Melgar, DoloresADF; 2012; 01Single pointDFT--
thumbnail.jpeg27-Mar-2017sulfate_RamanMelgar, DoloresADF; 2012; 01Single pointDFTTZP-
thumbnail.jpeg15-Dec-2016W72Mo60_muO2Melgar, DoloresADF; 2012; 01Geometry optimizationDFTTZP-
thumbnail.jpeg13-Dec-2016fullcapsule_CH2CHCOOMelgar, DoloresADF; 2012; 01Single pointDFT--
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