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Browsing by Author Nicolaou, Michael

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Showing results 21 to 40 of 327 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Sep-2023	/Scaling_factors CH4_(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)	-40.5294022109; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_3-21G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	3-21G	-40.2649617034; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.4997239290; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_6-311++G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311++G	-40.4851448643; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_6-311G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311G	-40.4848499899; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_6-31G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-31G	-40.4745444125; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_aug-cc-pVQZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	AUG-CC-PVQZ	-40.5050199717; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_cc-pVDZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVDZ	-40.4811957171; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_cc-pVQZ_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	CC-PVQZ	-40.5048873229; Eh
14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_M06-2X_def2-TZVP_No_solvation	Nicolaou, Michael	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2TZVP	-40.5002847156; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.5233160121; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.4907974044; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.2121738678; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.5155069308; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.4730601022; Eh
14-Sep-2023	/Scaling_factors CH4_(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)	-40.5182010601; Eh
14-Sep-2023	/Scaling_factors Cl2_(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)	-920.418585877; Eh
14-Sep-2023	/Scaling_factors Cl2_(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)	-920.479267151; Eh
14-Sep-2023	/Scaling_factors Cl2_(opt-freq)_-_M06-2X_3-21G_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	3-21G	-915.881358120; Eh
14-Sep-2023	/Scaling_factors Cl2_(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)	-920.355447644; Eh

Showing results 21 to 40 of 327 < previous next >