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Showing results 1 to 20 of 36 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jan-2021	/Optimizations Co-ppy-SCF3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G GENECP*	-1749.02702700; Eh
28-Jan-2021	/Optimizations Co-ppy-SCF3-d-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.84799313; Eh
28-Jan-2021	/Optimizations Co-ppy-SCF3-q-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.81743254; Eh
28-Jan-2021	/Optimizations Co-ppy-SCF3-s-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	LANL2DZ 6-31G GENECP*	-1748.59320534; Eh
28-Jan-2021	/Optimizations Co-ppy-SCF3-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1749.01096832; Eh
28-Jan-2021	/Optimizations Co-ppy-SCF3-t-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.61071764; Eh
28-Jan-2021	/Optimizations Co-ppySCF3-+-d	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.86034129; Eh
28-Jan-2021	/Optimizations Co-ppySCF3-+_q	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.85210958; Eh
28-Jan-2021	/Optimizations Co-ppySCF3-2+-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G GENECP*	-1748.66376086; Eh
28-Jan-2021	/Optimizations Co-ppySCF3-2+-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.66136773; Eh
28-Jan-2021	/Optimizations Co-ppySCF3-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	LANL2DZ 6-31G GENECP*	-1748.96966337; Eh
28-Jan-2021	/Optimizations Co-ppySCF3-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.97719291; Eh
28-Jan-2021	/Optimizations MECP1-Co-ppy-SCF3-s-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	LANL2DZ 6-31G GENECP*	-1749.01063360; Eh
28-Jan-2021	/Optimizations TS1-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	LANL2DZ 6-31G GENECP*	-1748.96058500; Eh
28-Jan-2021	/Optimizations TS1-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	LANL2DZ 6-31G GENECP*	-1748.96733843; Eh
28-Jan-2021	/Optimizations TS2-Co+-d	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	LANL2DZ 6-31G GENECP*	-1748.83273464; Eh
28-Jan-2021	/Optimizations TS3-+2-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	LANL2DZ 6-31G GENECP*	-1748.60651583; Eh
28-Jan-2021	/Single_points Co-ppy-SCF3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G* GENECP*	-1749.4124427; Eh
28-Jan-2021	/Single_points Co-ppy-SCF3-+-q	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.2038711; Eh
28-Jan-2021	/Single_points Co-ppy-SCF3-d-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.2301478; Eh

Showing results 1 to 20 of 36 next >