Browsing by Subject Aromaticity

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Showing results 1 to 20 of 34  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Aug-2022C2_t_C7Br7+3_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18284.3770665; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations b3lypEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.2888825; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations blypEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.2881636; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations cam-b3lypEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.2873242; Eh
thumbnail.jpeg17-Aug-2022/CCSD(T)_single_point_calculations m06-2xEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Single point StructureRCCSD6-311+G(D,P)-18273.287748; 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
thumbnail.jpeg17-Aug-2022D7h_t_C7Br7-_BLYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUBLYP6-311+G(D,P)-18285.6835400; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Singlet 17-1,4-Phenyl_DianionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-230.7192751; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Singlet 18-1,3-Phenyl_DianionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-230.7128892; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Singlet 19-1,4-DiphosphorinEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-837.4772594; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Singlet 19H+-1,4-Diphosphorin_H+Escayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-837.789036; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Singlet 9H+-Pyrazine_H+Escayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-264.5947576; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Triplet 17-1,4-Phenyl_DianionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-230.6069151; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Triplet 18-1,3-Phenyl_DianionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-230.6118992; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Triplet 19-1,4-DiphosphorinEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-837.2852678; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Triplet 19H+-1,4-Diphosphorin_H+Escayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-837.6646639; Eh
thumbnail.jpeg26-Mar-2023/GROUP_B/Triplet 9H+-Pyrazine_H+Escayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-264.4853656; Eh