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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(opt)_-_BP86_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-535.497288480; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2CO_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-114.543720861; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2O_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-76.4622083572; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors N2O_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-184.745489271; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CO2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-188.658087140; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors HCN_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-93.4538252657; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors F2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-199.585930857; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors N2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-109.564766153; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-1.17789052436; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors HF_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRBP866-311++G(2D,2P)-100.483304954; Eh
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