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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.55759841; eV
	26-Aug-2024	geom21_w11_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-840.808023660; Eh
	26-Aug-2024	geom136_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7830328; Eh
	6-Sep-2024	/BP86/Ta Ta09O27-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	7-Mar-2024	TSC9	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1791.64227834; Eh
	7-Mar-2024	TSC7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1791.63206629; Eh
	19-Mar-2026	/AsMo As00Mo03O10-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.19076227; Eh
	17-May-2021	/CO-frequencies Cu(100)-H2O-hollow-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-334.88633942; eV
	17-May-2021	/CO-frequencies Cu(100)-H2O-bridge-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-334.78470623; eV
	17-May-2021	/CO-frequencies Cu(100)-H2O-top-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.01023699; eV

Results 19771-19780 of 103542 (Search time: 0.013 seconds).