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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -184.711744092; Eh | ||||
14-Sep-2023 | /Scaling_factors NH3_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -56.5708715990; Eh | ||||
14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -109.545727596; Eh | ||||
14-Sep-2023 | /Scaling_factors HF_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -100.465727630; Eh | ||||
14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -114.524436370; Eh | ||||
14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -76.4448156642; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -93.4386064347; Eh | ||||
14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -920.367481195; Eh | ||||
14-Sep-2023 | /Scaling_factors CO2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -188.634691685; Eh | ||||
14-Sep-2023 | /Scaling_factors F2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -199.547162396; Eh |
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