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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 | /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 | |||
 | 30-Jan-2023 | pd_picyne_3_pph3_ts_1_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | DEF2SVP GEN | -3697.44064585; 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 | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_OPBE_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | ROPBE | 6-311++G(2D,2P) | -535.239259113; Eh |
Results 201-210 of 214 (Search time: 0.002 seconds).