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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Pd-3xN6-pristine-4xN6-6.06_09	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.30194980; eV
	30-Jun-2023	Pd-3xN6-pristine-4xN6-4.97_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.62549554; eV
	30-Jun-2023	Pd-3xN6-pristine-4xN6-4.65_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.56126901; eV
	11-Feb-2022	/Pathway_c5c4_no_cat TS1A	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.22114628; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat B1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.943278985; Eh
	6-Apr-2022	/pKa/Single_Points THF_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31+G(D,P)	-232.815549450; Eh
	11-Feb-2022	/Pathway_c4c5_cat TS2_LS	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.26237686; Eh
	11-Feb-2022	/Pathway_c4c5_cat Al	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1569.96508434; Eh
	11-Feb-2022	/Pathway_c4c5_cat Br	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2574.30674557; Eh
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_32_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.43708343; eV

Results 22971-22980 of 101944 (Search time: 0.014 seconds).