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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 H2CO_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -114.409271590; Eh | ||||
14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -76.3756131781; Eh | ||||
14-Sep-2023 | /Scaling_factors CH4_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -40.4730601022; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -93.3378041445; Eh | ||||
14-Sep-2023 | /Scaling_factors CO2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -188.446822015; Eh | ||||
14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -920.083508689; Eh | ||||
14-Sep-2023 | /Scaling_factors CO_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -113.220219888; Eh | ||||
14-Sep-2023 | /Scaling_factors F2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -199.385765614; Eh | ||||
14-Sep-2023 | /Scaling_factors H2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -1.16848581224; Eh | ||||
14-Sep-2023 | /Scaling_factors NH3_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | 6-311++G(2D,2P) | -56.5130479112; Eh |
Results 1-10 of 15 (Search time: 0.001 seconds).