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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2023/Scaling_factors HF_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-100.385974532; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors C2H2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-77.2460921535; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2CO_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-114.410488371; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors Cl2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-920.016312720; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CO2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-188.460416521; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-1.16615503694; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors F2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-199.401976505; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CO_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-113.224061398; 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_(opt)_-_PBE_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBE6-311++G(2D,2P)-534.867301643; Eh
Results 192731-192740 of 192740 (Search time: 0.15 seconds).