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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2022	MECP_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.894458; Eh
	20-Nov-2021	imnme2nme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2921.32020953; Eh
	18-Jun-2024	/Transition_states/Pd/111 2425-1212+1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	1-Mar-2022	Pd-4O-2Ce3-31_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-856.62549789; eV
	7-Jun-2022	Pt_3xN5_Ru-H_4xN6_4A	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1290.98367468; eV
	7-Jun-2022	Ru_3xN5_Ru-H_4xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1293.93442129; eV
	13-Jan-2026	/Heptametalates/Mo/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
	31-Jan-2022	/Cluster_(O) LS_Co-O_Cluster_(O)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3651.82179956; Eh
	25-Jun-2024	/Intermediates/Au/100 CH3NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-182.64044534; eV
	2-Mar-2021	/Tungsten/W3O10_1H W3O10_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.31327507; Eh

Results 63161-63170 of 104471 (Search time: 0.045 seconds).