Browsing by Subject Melanine

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_47_1_000-011Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8951193; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_47_1_000-101Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8831225; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_47_1_000-110Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8734896; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_47_1_011-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8962358; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_47_1_101-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8852447; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_47_1_110-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8740564; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_77_1_011-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8965646; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_77_1_101-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8556314; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_c_77_1_110-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.872394; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_22_1_011-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9076981; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_22_1_101-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8991769; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_22_1_110-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8888194; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_23_1_000-011Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8988356; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_23_1_000-101Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8967921; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_23_1_000-110Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8801062; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_23_1_011-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.9084304; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_23_1_101-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.905049; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_23_1_110-000Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8865181; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_24_1_000-011Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8992972; Eh
thumbnail.jpeg2-Oct-2021/lin/ox1 s_lin_t_24_1_000-101Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1025.8868988; Eh