Browsing by Subject Ab initio calculations

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Showing results 223 to 233 of 233 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Oct-2022PMI5-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-743.990664; Eh
thumbnail.jpeg18-Oct-2022pmi6Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-558.5177186; Eh
thumbnail.jpeg19-Oct-2022pmi6Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-558.5177186; Eh
thumbnail.jpeg18-Oct-2022PMI6-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-726.3375406; Eh
thumbnail.jpeg19-Oct-2022PMI6-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-726.3375406; Eh
thumbnail.jpeg18-Oct-2022PMI6-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-817.0722483; Eh
thumbnail.jpeg19-Oct-2022PMI6-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-817.0722483; Eh
thumbnail.jpeg18-Oct-2022PMI6-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-746.1525389; Eh
thumbnail.jpeg19-Oct-2022PMI6-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-746.1525389; Eh
thumbnail.jpeg18-Oct-2022PMI6-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-836.8867473; Eh
thumbnail.jpeg19-Oct-2022PMI6-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-836.8867473; Eh