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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Oct-2022b(oh)3BesalĂș-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-251.2274062; Eh
Login required21-May-2019B1Artigas, AlbertGaussian; 09; ES64L-G09RevE.01Single point StructureRM06Lcc-pVTZ-3674.6287284; Eh
thumbnail.jpeg27-Feb-2024B1diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.81185798; Eh
Login required18-Oct-2023B1diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.81185798; Eh
thumbnail.jpeg27-Feb-2024B1diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.81185798; Eh
thumbnail.jpeg27-Feb-2024B2diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.83792773; Eh
Login required18-Oct-2023B2diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.83792773; Eh
thumbnail.jpeg27-Feb-2024B2diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.83792773; Eh
thumbnail.jpeg27-Feb-2024B3diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.82902186; Eh
Login required18-Oct-2023B3diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.82902186; Eh
thumbnail.jpeg27-Feb-2024B3diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.82902186; Eh
thumbnail.jpeg14-Feb-2023B3LYP_complex_l132Escayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-311++G(D,P) GEN-2435.3786735; Eh
thumbnail.jpeg14-Feb-2023B3LYP_complex_l95Escayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-311++G(D,P) GEN-2356.6989743; Eh
thumbnail.jpeg27-Feb-2024B4diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.85570528; Eh
Login required18-Oct-2023B4diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.85570528; Eh
thumbnail.jpeg27-Feb-2024B4diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.85570528; Eh
thumbnail.jpeg27-Feb-2024B5diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.88619074; Eh
Login required18-Oct-2023B5diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.88619074; Eh
thumbnail.jpeg27-Feb-2024B5diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.88619074; Eh
thumbnail.jpeg27-Feb-2024B6diaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-2767.91379696; Eh