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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/Scaling_factors C2H2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-76.8443004979; Eh
thumbnail.jpeg14-Sep-2023/Vanillin_benchmark Vanillin_(opt)_-_MP2_6-311++G(2d,2p)_-_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-532.332168796; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2CO_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-113.905355647; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors H2O_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-76.0560719577; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CH4_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-40.2121738678; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors HCN_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-92.9006488153; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors Cl2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; EM64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-918.976045237; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors CO2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-187.692273854; Eh
thumbnail.jpeg14-Sep-2023/Scaling_factors F2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvationNicolaou, MichaelGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRMP2-FC6-311++G(2D,2P)-198.739389596; Eh
Results 1-10 of 16 (Search time: 0.001 seconds).