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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2021	/Molybdenum/Mo2O7_0H Mo2O7_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
	2-Mar-2021	/Molybdenum/Mo4O18_6H Mo4O18_6H	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	1-Oct-2021	Cu_F_9BBN_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	TZVP	-4093.39086101; Eh
	6-Jun-2021	/redCO2_high-coverage Pd(111)-In-surf-CO-075ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-517.79747260; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-Li-CO2-t-5943-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.79264441; eV
	26-Aug-2024	geom3_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0908935; Eh
	26-Aug-2024	geom135_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7806869; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H9NO_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-322.86984743; eV
	25-Jun-2024	/Intermediates/Ag/110 H2O_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	4-Sep-2023	TSM4-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-908.909187488; Eh

Results 57831-57840 of 104126 (Search time: 0.033 seconds).