Browsing by Subject Melanine

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_34_76_1_101-00xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6704838; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_34_76_1_110-00xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6703421; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_17_1_x01-x10Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.5817073; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_17_1_x10-x01Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.5811523; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_17_1_x10-x10Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.5671659; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_34_1_x01-001Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6257009; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_34_1_x10-001Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6143737; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_34_1_x10-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.623558; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_34_1_x10-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6055007; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_43_1_x01-001Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6325061; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_43_1_x01-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6441532; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_43_1_x10-001Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6184887; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_43_1_x10-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6286019; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_43_1_x10-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6163422; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_71_1_x01-x01Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6343923; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_71_1_x01-x10Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6227673; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_71_1_x10-x01Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6174983; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_12_71_1_x10-x10Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.5958634; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_17_17_1_x10-x01Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.620943; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 z_cyc_17_17_1_x10-x10Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6038835; Eh