Browsing by Subject Ab initio calculations

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Showing results 92 to 111 of 233 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Oct-2022PA10-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-644.1779089; Eh
thumbnail.jpeg18-Oct-2022PA10-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-644.1779089; Eh
thumbnail.jpeg19-Oct-2022PA10-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-573.2450409; Eh
thumbnail.jpeg18-Oct-2022PA10-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-573.2450409; Eh
thumbnail.jpeg18-Oct-2022PA10-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-664.0042034; Eh
thumbnail.jpeg19-Oct-2022PA10-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-664.0042034; Eh
thumbnail.jpeg19-Oct-2022PA12-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-630.3139448; Eh
thumbnail.jpeg18-Oct-2022PA12-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-630.3139448; Eh
thumbnail.jpeg19-Oct-2022PA12-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-721.0733955; Eh
thumbnail.jpeg18-Oct-2022PA12-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-721.0733955; Eh
thumbnail.jpeg19-Oct-2022PA12-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-650.1408056; Eh
thumbnail.jpeg18-Oct-2022PA12-OH-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-650.1408056; Eh
thumbnail.jpeg19-Oct-2022PA12-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-740.8999658; Eh
thumbnail.jpeg18-Oct-2022PA12-OH-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-740.8999658; Eh
thumbnail.jpeg18-Oct-2022pa2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-154.9401883; Eh
thumbnail.jpeg19-Oct-2022pa2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-154.9401883; Eh
thumbnail.jpeg18-Oct-2022PA2-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-245.8392527; Eh
thumbnail.jpeg19-Oct-2022PA2-NH2-CHOBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-245.8392527; Eh
thumbnail.jpeg18-Oct-2022PA2-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-336.5978934; Eh
thumbnail.jpeg19-Oct-2022PA2-NH2-NO2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-336.5978934; Eh