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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 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 | ||||
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 N2_(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) | -109.436268946; 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 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 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 HF_(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) | -100.385353851; 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 N2O_(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) | -184.525462818; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_PBE0_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | 6-311++G(2D,2P) | -534.883787893; Eh |
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