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Browsing by Author Nicolaou, Michael

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Oct-2025	/Conformational_search Cinnamaldehyde_1_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-422.596505532; Eh
9-Oct-2025	/Conformational_search Cinnamaldehyde_2_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-422.593149499; Eh
9-Oct-2025	/Conformational_search Coumarin_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-496.601489368; Eh
9-Oct-2025	/Conformational_search Cuminaldehyde_1_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.099540154; Eh
9-Oct-2025	/Conformational_search Cuminaldehyde_2_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.099451896; Eh
9-Oct-2025	/Conformational_search Cuminaldehyde_3_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.099451901; Eh
9-Oct-2025	/Conformational_search Cuminaldehyde_4_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.099451820; Eh
9-Oct-2025	/Conformational_search Cuminaldehyde_5_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.099540727; Eh
9-Oct-2025	/Conformational_search Cuminaldehyde_6_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.099540700; Eh
9-Oct-2025	/Conformational_search Dihydrocoumarin_1_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-497.815233856; Eh
9-Oct-2025	/Conformational_search Dihydrocoumarin_2_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-497.815233855; Eh
9-Oct-2025	/Conformational_search Estragole_1_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.060487528; Eh
9-Oct-2025	/Conformational_search Estragole_2_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.060487523; Eh
9-Oct-2025	/Conformational_search Estragole_3_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.060590042; Eh
9-Oct-2025	/Conformational_search Estragole_4_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.060590058; Eh
9-Oct-2025	/Conformational_search Estragole_5_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.060590057; Eh
9-Oct-2025	/Conformational_search Estragole_6_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-463.060487526; Eh
9-Oct-2025	/Conformational_search Eugenol_10_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-538.228809064; Eh
9-Oct-2025	/Conformational_search Eugenol_11_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-538.228811392; Eh
9-Oct-2025	/Conformational_search Eugenol_12_PBE0_6-311++G(2d,2p)_-_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-538.228811391; Eh

Showing results 1 to 20 of 415 next >