Browsing by Author Blancafort, Lluís

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Jan-2023/ACN-M06-2X_6-311g(d,p) DHI-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-1325.20473245; Eh
thumbnail.jpeg7-Jan-2023/ACN-M06-2X_6-311g(d,p) IQ-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062X6-311G(D,P)-1323.95248295; Eh
thumbnail.jpeg7-Jan-2023/ACN-M06-2X_6-311g(d,p) SQ-Me_D0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUM062X6-311G(D,P)-1324.57632863; Eh
thumbnail.jpeg7-Jan-2023/ACN-PBE_6-311g(d,p) IQ-Me_S0_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE6-311G(D,P)-1322.93415064; Eh
thumbnail.jpeg7-Jan-2023/ACN-PBE_6-311g(d,p) IQ-Me_S1_MinBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE; TD-FC6-311G(D,P)-1322.92531398; Eh
thumbnail.jpeg7-Jan-2023/ACN-PBE_6-311g(d,p) SQ-Me_(5-OH)Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBE6-311G(D,P)-1323.56238728; Eh
thumbnail.jpeg7-Jan-2023/ACN-PBE_6-311g(d,p) SQ-Me_(6-OH)Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBE6-311G(D,P)-1323.55800629; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_12_17_0_x00-x00Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8488296; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_12_34_0_x00-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8902229; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_12_43_0_x00-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8937759; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_12_71_0_x00-x00Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8839115; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_17_17_0_x00-x00Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8831676; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_17_23_0_x00-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8987665; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_17_32_0_x00-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8979831; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_17_34_0_x00-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9364339; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_17_43_0_x00-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9383137; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_17_71_0_x00-x00Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9160274; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_23_34_0_000-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9038993; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_23_43_0_000-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9021168; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_34_34_0_000-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9517213; Eh