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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2023/Scaling_factors H2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-76.4448156642; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors HCN_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-93.4386064347; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors Cl2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-920.367481195; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CO2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-188.634691685; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors F2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-199.547162396; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-1.17205510537; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CO_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-113.332870152; 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_(opt)_-_M06-L_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-535.416441017; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors C2H2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRM06L6-311++G(2D,2P)-77.3392805495; Eh
Results 441-450 of 652 (Search time: 0.002 seconds).