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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2022	/pKas HEdot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-860.938887025; 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 MC_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.15239340; Eh
	6-Apr-2022	/redox_potentials HEH	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31+G(D,P) GEN	-861.564211557; Eh
	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	/redox_potentials HEH+dot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-861.373201218; Eh
	6-Apr-2022	/redox_potentials HEdot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-860.938887025; Eh
	6-Apr-2022	/pKa HEdot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UwB97XD	6-31+G(D,P) GEN	-861.662173993; Eh
	11-Feb-2022	/Pathway_c5c4_cat C1_Al	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.30521672; Eh

Results 22951-22960 of 101944 (Search time: 0.038 seconds).