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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	16-Apr-2022	Au-111-3x3-CO2-K+-el-02-1e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-183.07968033; eV
	16-Apr-2022	Au-111-3x3-CO2-K+-el-06-1e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-183.73020552; eV
	16-Apr-2022	Au-111-3x3-CO2-K+-el-00-1e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-183.06298659; eV
	16-Apr-2022	Au-111-3x3-CO2-K+-el-04-1e	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-183.29205490; eV
	6-Apr-2022	/pKa/Single_Points HEH+dot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	6-311++G(D,P) GEN	-862.2952296; Eh
	6-Apr-2022	/pKa/Single_Points HEdot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	6-311++G(D,P) GEN	-861.8521253; Eh
	12-Jul-2021	pristine_2xN5+2xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.77750556; eV
	26-Feb-2024	ch3i-o-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-126.619893772; Eh

Results 69491-69500 of 104471 (Search time: 0.042 seconds).