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Showing results 318211 to 318230 of 319812 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_B3LYP_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311++G(2D,2P)	-535.497525046; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_BP86_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RBP86	6-311++G(2D,2P)	-535.497288480; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_3-21G_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	3-21G	-532.142420533; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311++G(2D,2P)	-535.279913023; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311++G_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311++G	-535.095751448; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311G(d,p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-535.248434127; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-311G_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311G	-535.084811998; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-31G(d,p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G(D,P)	-535.110536997; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_6-31G_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G	-534.945223268; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_aug-cc-pVQZ_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	AUG-CC-PVTZ	-535.318236316; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_aug-cc-pVTZ_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	AUG-CC-PVTZ	-535.318236316; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_cc-pVDZ_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVDZ	-535.160703122; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_cc-pVQZ_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVQZ	-535.343926920; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_cc-pVTZ_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-535.310333500; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_def2-QZVP_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2QZVP	-535.363769773; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-2X_def2-TZVP_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2TZVP	-535.318532287; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06-L_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-535.416441017; Eh
14-Sep-2023	/Vanillin_benchmark Vanillin_(opt)_-_M06_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06	6-311++G(2D,2P)	-535.147094840; 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	/Vanillin_benchmark Vanillin_(opt)_-_OPBE_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	ROPBE	6-311++G(2D,2P)	-535.239259113; Eh

Showing results 318211 to 318230 of 319812 < previous next >