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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Sep-2023 | /Vanillin_benchmark Vanillin_(opt)_-_BP86_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -535.497288480; Eh | ||||
14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -114.543720861; Eh | ||||
14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -76.4622083572; Eh | ||||
14-Sep-2023 | /Scaling_factors N2O_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -184.745489271; Eh | ||||
14-Sep-2023 | /Scaling_factors CO2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -188.658087140; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -93.4538252657; Eh | ||||
14-Sep-2023 | /Scaling_factors F2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -199.585930857; Eh | ||||
14-Sep-2023 | /Scaling_factors N2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -109.564766153; Eh | ||||
14-Sep-2023 | /Scaling_factors H2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -1.17789052436; Eh | ||||
14-Sep-2023 | /Scaling_factors HF_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RBP86 | 6-311++G(2D,2P) | -100.483304954; Eh |
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