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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Sep-2023 | MK_RS8 | Novotny, Jan | Gaussian; 09; EM64L-G09RevC.01 | Single point Structure | RM062X | GEN | -645.9730125; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G(d,p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-311G(D,P) | -535.248434127; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVTZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | CC-PVTZ | -535.310333500; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVDZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | CC-PVDZ | -535.160703122; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-311G | -535.084811998; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-311++G(2D,2P) | -535.279913023; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_3-21G_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 3-21G | -532.142420533; Eh | ||||
14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-31G_-_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM062X | 6-31G | -534.945223268; Eh | ||||
18-Sep-2023 | /method_selection/UVVis azapent_m06_uv_dichloromethane | Mayer, Péter | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM062X; TD-FC | 6-311+G(D,P) | -592.3201301; Eh | ||||
21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RM062X | DEF2TZVPP | - |
Results 251-260 of 260 (Search time: 0.002 seconds).