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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2023/Scaling_factors CO_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-113.288850265; 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_(opt)_-_M06_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-535.147094840; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2CO_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-114.474446505; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2O_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-76.4218852220; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors NH3_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-56.5414207531; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors N2O_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-184.627230412; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors HCN_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-93.3880951774; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors N2_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-109.493287627; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors HF_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM066-311++G(2D,2P)-100.449461092; Eh
Results 531-540 of 569 (Search time: 0.002 seconds).