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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 C2H2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -77.3593276556; Eh | ||||
14-Sep-2023 | /Scaling_factors CH4_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -40.5367027866; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(opt)_-_B3LYP_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -535.497525046; Eh | ||||
14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -114.545181546; Eh | ||||
14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -76.4620406902; Eh | ||||
14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -920.418585877; Eh | ||||
14-Sep-2023 | /Scaling_factors CO2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -188.650639672; Eh | ||||
14-Sep-2023 | /Scaling_factors F2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -199.578138043; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -93.4567974532; Eh | ||||
14-Sep-2023 | /Scaling_factors H2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(2D,2P) | -1.18001345808; Eh |
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