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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)_-_M06-2X_6-31G(d,p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G(D,P) | -535.110536997; Eh | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311++G_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-311++G | -535.095751448; Eh | |||
 | 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 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_aug-cc-pVTZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | AUG-CC-PVTZ | -535.318236315; Eh | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_aug-cc-pVQZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | AUG-CC-PVQZ | -535.346574887; Eh | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVQZ_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | CC-PVQZ | -535.343926920; Eh | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_wB97X-D_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RwB97XD | 6-311++G(2D,2P) | -535.310097609; Eh | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06-L_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | 6-311++G(2D,2P) | -535.416441017; 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 | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_PBE_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | 6-311++G(2D,2P) | -534.867301643; Eh |
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