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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_23_43_2_010-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3910025; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_23_43_2_111-001Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3796752; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_23_43_2_111-010Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3902828; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_34_34_2_111-001Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4473018; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_34_43_2_001-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4548629; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_34_45_2_111-0x1Blancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.4046875; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_34_67_2_111-01xBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3972717; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox2 z_cyc_34_76_2_111-01xBlancafort, LluísGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1023.3989766; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox3 d_cyc_23_34_3_111-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1022.1478004; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox3 d_cyc_23_43_3_111-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1022.1514878; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox3 d_cyc_34_34_3_111-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1022.2236824; Eh
thumbnail.jpeg2-Oct-2021/cyc/ox3 d_cyc_34_43_3_111-111Blancafort, LluísGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYP; TD-FC6-311G(D,P)-1022.2299713; Eh
thumbnail.jpeg3-Oct-2019CYCLOPENTADIENEArtigas, AlbertGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYP--194.115117243; Eh
thumbnail.jpeg10-May-2023D-C6F5BrIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRMN15AUG-CC-PVDZ GEN-2464.66539231; Eh
thumbnail.jpeg10-May-2023D-C6F5ClIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRMN15AUG-CC-PVDZ GEN-2507.49116240; Eh
thumbnail.jpeg10-May-2023D-C6F5IIglesias-Reguant, AlexGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRMN15AUG-CC-PVDZ GEN-2342.37484654; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Br7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.3687049; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-18285.6945484; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7Cl7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYP6-311+G(D,P)-3487.81890588; Eh
thumbnail.jpeg17-Aug-2022D7h_s_C7I7+_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRBLYPSDD 6-311+G(D,P) GEN-345.940770165; Eh