Browsing by Subject Ab initio calculations

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Showing results 203 to 222 of 233 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Oct-2022PMI3-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-558.1987811; Eh
thumbnail.jpeg18-Oct-2022pmi4Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-372.7276946; Eh
thumbnail.jpeg19-Oct-2022pmi4Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-372.7276946; Eh
thumbnail.jpeg18-Oct-2022PMI4-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-540.5450437; Eh
thumbnail.jpeg19-Oct-2022PMI4-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-540.5450437; Eh
thumbnail.jpeg18-Oct-2022PMI4-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-631.2798044; Eh
thumbnail.jpeg19-Oct-2022PMI4-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-631.2798044; Eh
thumbnail.jpeg18-Oct-2022PMI4-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-560.3608412; Eh
thumbnail.jpeg19-Oct-2022PMI4-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-560.3608412; Eh
thumbnail.jpeg18-Oct-2022PMI4-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-651.0946603; Eh
thumbnail.jpeg19-Oct-2022PMI4-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-651.0946603; Eh
thumbnail.jpeg18-Oct-2022pmi5Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-465.6225213; Eh
thumbnail.jpeg19-Oct-2022pmi5Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-465.6225213; Eh
thumbnail.jpeg18-Oct-2022PMI5-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-633.4412739; Eh
thumbnail.jpeg19-Oct-2022PMI5-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-633.4412739; Eh
thumbnail.jpeg18-Oct-2022PMI5-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-724.1759941; Eh
thumbnail.jpeg19-Oct-2022PMI5-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-724.1759941; Eh
thumbnail.jpeg18-Oct-2022PMI5-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-653.2566192; Eh
thumbnail.jpeg19-Oct-2022PMI5-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-653.2566192; Eh
thumbnail.jpeg18-Oct-2022PMI5-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-743.990664; Eh