Browsing by Author Blancafort, Lluís

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_23_34_2_100-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.376027; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_23_34_2_111-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4084365; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_23_34_2_111-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3739138; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_23_43_2_001-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4077082; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_23_43_2_100-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3960972; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_34_43_2_100-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4674568; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 d_cyc_34_67_2_111-10xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3838233; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_12_17_2_x11-x11Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3524575; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_12_34_2_x11-011Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.398026; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_12_34_2_x11-110Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3740573; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_12_43_2_x11-110Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.375884; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_12_71_2_x11-x11Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3899958; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_17_2_x11-x11Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3647016; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_23_2_x11-101Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4094839; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_23_2_x11-110Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4032812; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_32_2_x11-101Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4024248; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_32_2_x11-110Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3978513; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_34_2_x11-011Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4301531; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_43_2_x11-011Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4412296; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 s_cyc_17_71_2_x11-x11Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4116883; Eh