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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Pd-3xN6-pristine-4xN6-8.18_18	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.26694987; eV
	26-Feb-2024	ts-i-pdmincomplex-ch3_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1101.65196766; Eh
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_33_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.39333302; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_32_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.57507997; eV
	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
	4-Sep-2023	pbe1pbeSP_TSI4-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	6-311+G(D,P) SDD GENECP	-1060.4993899; Eh
	6-Apr-2022	/redox_potentials/Single_Points HEH_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311++G(D,P) GEN	-861.7617961; Eh
	30-Jun-2023	Pd-4xN6-Ni-4xN6-4.92_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1962.97227611; eV
	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
	6-Apr-2022	/redox_potentials/Single_Points HEH+dot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	6-311++G(D,P) GEN	-861.5690735; Eh

Results 22941-22950 of 101944 (Search time: 0.014 seconds).