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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required1-Feb-2019gaussian01Lledó, AgustíGaussian; 09; ES64L-G09RevE.01Single point StructureUB3LYP--
thumbnail.jpeg21-Mar-2023/GROUP_A/Singlet 1-PyridineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-248.2131081; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Singlet 2-PhosphorineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-534.8254653; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Singlet 3-Phenyl_AnionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-231.5195024; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Singlet 4-Silaphenyl_AnionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-482.9708305; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Singlet 5-PyryliumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-268.4040382; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Singlet 6-ThiopyryliumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-268.4040382; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Triplet 1-PyridineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-248.0550167; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Triplet 2-PhosphorineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-534.670318; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Triplet 3-Phenyl_AnionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-231.4240018; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Triplet 4-Silaphenyl_AnionEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-482.8651586; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Triplet 5-PyryliumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-268.1912496; Eh
thumbnail.jpeg21-Mar-2023/GROUP_A/Triplet 6-ThiopyryliumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureUCAM-B3LYP6-311+G(D,P)-591.1989636; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 10-1,2-AzaphosphinineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-550.8724745; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 11-1,3-AzaphosphinineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-550.8630972; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 12-1,4-AzaphosphinineEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-550.8665716; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 13-1,4-Oxazin-1-iumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-284.4128353; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 14-Pyridine_anion(4-C-1)Escayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-247.5790702; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 15-1,4-DioxindiiumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-304.362809; Eh
thumbnail.jpeg21-Mar-2023/GROUP_B/Singlet 16-1,3-DioxindiiumEscayola, SilviaGaussian; 16; ES64L-G16RevB.01Single point StructureRCAM-B3LYP6-311+G(D,P)-304.362809; Eh