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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 CO2_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -188.603363485; Eh | ||||
14-Sep-2023 | /Scaling_factors CO_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVQZ | -113.326121060; Eh | ||||
14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | CC-PVTZ | -109.532933339; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-311++G(2D,2P) | -535.279913023; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G(d,p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-311G(D,P) | -535.248434127; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-31G(d,p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G(D,P) | -535.110536997; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-311++G | -535.095751448; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVTZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | CC-PVTZ | -535.310333500; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVDZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | CC-PVDZ | -535.160703122; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-311G | -535.084811998; Eh |
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