Browsing by Author Blancafort, Lluís

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_23_43_1_001-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6632542; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_23_43_1_001-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6312731; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_23_43_1_100-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6349913; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_23_43_1_100-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6408833; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_34_1_010-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.7116221; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_34_1_100-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6963022; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_34_1_100-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.7079948; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_43_1_010-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.714869; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_43_1_100-100Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6995592; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_45_1_100-1x0Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6416987; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_54_1_010-1x0Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6421573; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_54_1_100-1x0Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6247421; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_67_1_010-10xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6323126; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_67_1_100-10xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6191406; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 d_cyc_34_76_1_100-10xBlancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6396306; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_12_17_1_x00-x11Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6035324; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_12_17_1_x11-x00Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.5989912; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_12_34_1_x00-011Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6461358; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_12_34_1_x00-101Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6303599; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox1 s_cyc_12_34_1_x00-110Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1024.6233311; Eh