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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.jpeg1-Feb-2024/Geometry_benchmark Pc-B3LYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVTZ-3447.24590499; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark Pc-CAM-B3LYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRCAM-B3LYPCC-PVTZ-3446.43419557; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark Pc-LC-wHPBEEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRLC-wHPBECC-PVTZ-3445.67807914; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark Pc-M06-2XEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRM062XCC-PVTZ-3446.56681504; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark Pc-TPSSHEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRTPSShCC-PVTZ-3447.30843097; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark Pc-w-B97XDEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XCC-PVTZ-3446.75202211; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark SubPc-B3LYPEscayola, SilviaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVTZ-1735.95934345; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark SubPc-CAM-B3LYPEscayola, SilviaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRCAM-B3LYPCC-PVTZ-1735.28627756; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark SubPc-LC-wHPBEEscayola, SilviaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRLC-wHPBECC-PVTZ-1734.83875195; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark SubPc-M06-2XEscayola, SilviaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM062XCC-PVTZ-1735.46706584; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark SubPc-TPSSHEscayola, SilviaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRTPSShCC-PVTZ-1736.05664501; Eh
thumbnail.jpeg1-Feb-2024/Geometry_benchmark SubPc-w-B97XDEscayola, SilviaGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRwB97XCC-PVTZ-1735.57247870; Eh
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