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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Apr-2022	/deprotonated/opt B_E_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.08960902; Eh
6-Apr-2022	/deprotonated/opt B_Z_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.09300659; Eh
6-Apr-2022	/deprotonated/opt C_E_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3099.70054785; Eh
6-Apr-2022	/deprotonated/opt C_Z_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3099.75749640; Eh
6-Apr-2022	/deprotonated/opt MC_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.15239340; Eh
6-Apr-2022	/deprotonated/opt/Single_Points B_E_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.8870856; Eh
6-Apr-2022	/deprotonated/opt/Single_Points B_Z_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.8907518; Eh
6-Apr-2022	/deprotonated/opt/Single_Points C_E_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3100.6237296; Eh
6-Apr-2022	/deprotonated/opt/Single_Points C_Z_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.9469406; Eh
6-Apr-2022	/deprotonated/opt/Single_Points MC_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.9469406; Eh
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

Showing results 1 to 20 of 58 next >