1. Universitat Rovira i Virgili

Browsing by Author Masip, Albert

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Showing results 1 to 20 of 113  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Feb-2023BenzylaminiumMasip, AlbertADF; 2019; 306Geometry optimizationBP86TZ2P-3.78038169; Eh
thumbnail.jpeg29-Sep-2020DSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_DMFMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_MeCNMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
Login required27-Jul-2025Excited-StateMasip, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureUPBEPBEDEF2SVP GEN-9128.39342238; Eh
Login required27-Jul-2025Ground-StateMasip, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureUPBEPBEDEF2SVP GEN-9128.4946798; Eh
thumbnail.jpeg22-Feb-2023H2PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-24.67639148; Eh
thumbnail.jpeg9-Jun-2025h2vo4Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-373.750806988; Eh
thumbnail.jpeg22-Feb-2023H3PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-25.38089820; Eh
thumbnail.jpeg22-Feb-2023H4PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-26.08353246; Eh
thumbnail.jpeg22-Feb-2023HPV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.96123699; Eh
thumbnail.jpeg9-Jun-2025hv2o7Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-670.576709018; Eh
Login required18-Dec-2025I1-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.46885976; Eh
Login required18-Dec-2025I1-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.68194769; Eh
Login required18-Dec-2025I1-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.08814224; Eh
Login required18-Dec-2025I1-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.10566083; Eh
Login required18-Dec-2025I2-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.67316703; Eh
Login required18-Dec-2025I2-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.07989484; Eh
Login required18-Dec-2025I2-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.46135308; Eh
Login required18-Dec-2025I2-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.66753459; Eh
Showing results 1 to 20 of 113  next >