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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_BP86_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRBP866-311++G(2D,2P)-535.497288480; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_3-21G_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X3-21G-532.142420533; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X6-311++G(2D,2P)-535.279913023; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-311++G-535.095751448; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G(d,p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X6-311G(D,P)-535.248434127; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM062X6-311G-535.084811998; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-31G(d,p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G(D,P)-535.110536997; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-31G_-_No_solvationNicolaou, MichaelGaussian; 16; EM64L-G16RevC.01Single point StructureRM062X6-31G-534.945223268; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_aug-cc-pVQZ_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062XAUG-CC-PVQZ-535.346574887; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_aug-cc-pVTZ_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062XAUG-CC-PVTZ-535.318236315; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVDZ_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XCC-PVDZ-535.160703122; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVQZ_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062XCC-PVQZ-535.343926920; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVTZ_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM062XCC-PVTZ-535.310333500; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06-L_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06L6-311++G(2D,2P)-535.416441017; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_M06_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point StructureRM066-311++G(2D,2P)-535.147094840; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_MP2-FC_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRMP2-FC6-311++G(2D,2P)-532.332172251; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_OPBE_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumROPBE6-311++G(2D,2P)-535.239259113; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_PBE0_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRPBE1PBE6-311++G(2D,2P)-534.883787893; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_PBE_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRPBEPBE6-311++G(2D,2P)-534.867301643; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(freq)_-_wB97X-D_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Single point MinimumRwB97XD6-311++G(2D,2P)-535.310097609; Eh