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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
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311++G(2D,2P)	-77.3593276556; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RBP86	6-311++G(2D,2P)	-77.3512517276; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_3-21G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	3-21G	-76.8672365500; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_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)	-77.3199398617; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_6-311++G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311++G	-77.2980244730; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_6-311G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311G	-77.2967034315; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_6-31G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G	-77.2738622537; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	AUG-CC-PVQZ	-77.3298674624; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVDZ	-77.2985146421; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVQZ	-77.3295671965; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_cc-pVTZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-77.3245033141; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06-2X_def2-TZVP_No_solvation	Nicolaou, Michael	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2TZVP	-77.3250437531; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_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)	-77.3392805495; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06	6-311++G(2D,2P)	-77.2907179728; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RMP2-FC	6-311++G(2D,2P)	-76.8443004979; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_OPBE_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	ROPBE	6-311++G(2D,2P)	-77.3146206460; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311++G(2D,2P)	-77.2507472626; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBEPBE	6-311++G(2D,2P)	-77.2460921535; Eh
14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-311++G(2D,2P)	-77.3226072930; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311++G(2D,2P)	-40.5367027866; Eh

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