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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | - | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_6-31G_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G | -75.6736483011; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | CC-PVTZ | -75.7304867513; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_3-21G_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 3-21G | -75.2675298270; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | CC-PVDZ | -75.7004661267; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_def2-TZVP_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | DEF2TZVP | -75.7320196834; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311++G(2D,2P) | -75.7284516880; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_6-311++G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311++G | -75.7072826590; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_6-311G_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311G | -75.7014319516; Eh | |||
 | 14-Sep-2023 | /Scaling_factors OH_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation | Nicolaou, Michael | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UM062X | AUG-CC-PVQZ | -75.7371635529; Eh |
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