1. Universitat Rovira i Virgili

Browsing by Subject Reaction mechanisms

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Showing results 1 to 20 of 32  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Dec-2025I1-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.08814224; 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-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-1915.07989484; Eh
Login required18-Dec-2025I2-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.46135308; Eh
Login required18-Dec-2025I2-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.67316703; Eh
Login required18-Dec-2025I2-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.44743276; Eh
Login required18-Dec-2025I2-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.66753459; Eh
Login required18-Dec-2025I3-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.08810580; Eh
Login required18-Dec-2025I3-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.46836634; Eh
Login required18-Dec-2025I3-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.68195209; Eh
Login required18-Dec-2025I3-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.46905461; Eh
Login required18-Dec-2025I3-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.68466062; Eh
Login required18-Dec-2025mo6-h2o-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.10774451; Eh
Login required18-Dec-2025mo6-h2o-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.49228402; Eh
Login required18-Dec-2025mo6-h2o-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1991.70013279; Eh
Login required18-Dec-2025mo6-h2o-OterminalMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.10565883; Eh
Login required18-Dec-2025mo6-o17-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPDEF2SVP GEN-1915.10774451; Eh
Login required18-Dec-2025mo6-o17-ObridgeMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPDEF2SVP GEN-1991.49023165; Eh
Showing results 1 to 20 of 32  next >