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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_(freq)_-_MP2-FC_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RMP2-FC | 6-311++G(2D,2P) | -532.332172251; Eh | ||||
14-Sep-2023 | /Scaling_factors C2H2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -76.8443004979; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(opt)_-_MP2_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -532.332168796; Eh | ||||
14-Sep-2023 | /Scaling_factors H2CO_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -113.905355647; Eh | ||||
14-Sep-2023 | /Scaling_factors H2O_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -76.0560719577; Eh | ||||
14-Sep-2023 | /Scaling_factors CH4_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -40.2121738678; Eh | ||||
14-Sep-2023 | /Scaling_factors HCN_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -92.9006488153; Eh | ||||
14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -918.976045237; Eh | ||||
14-Sep-2023 | /Scaling_factors CO2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -187.692273854; Eh | ||||
14-Sep-2023 | /Scaling_factors F2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMP2-FC | 6-311++G(2D,2P) | -198.739389596; Eh |
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