Browsing by Author Blancafort, Lluís

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_34_43_0_000-000Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9544897; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_34_45_0_000-0x0Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9233398; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_34_54_0_000-0x0Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9108397; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_34_67_0_000-00xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9168843; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox0 s_cyc_34_76_0_000-00xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.924259; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox2 d_cyc_12_34_2_x01-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4003588; Eh
thumbnail.jpeg3-Oct-2021/cyc//cyc ox2 d_cyc_17_34_2_x01-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4465307; Eh