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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 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 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 | /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 OH_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM06L | 6-311++G(2D,2P) | -75.7496079686; 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 CO_(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) | -113.352011655; Eh | ||||
14-Sep-2023 | /Scaling_factors C2H2_(opt-freq)_-_M06-2X_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311++G(2D,2P) | -77.3199398617; Eh |
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