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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Apr-2022	/redox_potentials/Single_Points HEPyH_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311++G(D,P) GEN	-861.016386; Eh
	6-Apr-2022	/redox_potentials/Single_Points HEdot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	6-311++G(D,P) GEN	-861.1363496; 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	/redox_potentials HEPyH	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31+G(D,P) GEN	-860.820353168; Eh
	6-Apr-2022	/pKa THF-H+	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P) GEN	-232.821797488; Eh
	6-Apr-2022	/pKa THF	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D,P) GEN	-232.399543801; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_049 disp_049	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60443503; eV
	30-Jun-2023	Pd-3xN6-pristine-3xN6-5.68_08	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.86962134; eV
	11-Feb-2022	/Pathway_c5c4_cat Int3C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.31144320; Eh
	11-Feb-2022	/Pathway_c5c4_cat Int4C	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.32245540; Eh

Results 23461-23470 of 101944 (Search time: 0.013 seconds).