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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMo As01Mo09O34-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.02547016; Eh
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-revPBE-CO-bridge	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-363.19356389; eV
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-revPBE-CO-fcc	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-363.06519171; eV
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-revPBE-CO-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-362.64684298; eV
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-PBE-CO-fcc	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-391.29114117; eV
	4-Sep-2023	TSH1-3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.95961130; Eh
	18-Oct-2020	Cu(100)-E-007	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.56094548; eV
	20-Feb-2024	/FASnX3/FASnI3/Orthorhombic_Pnma PBEsol-SOC	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-234.91603075; eV
	13-Jan-2026	/Keggin/Mo/X=P/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-4164.3103569; Eh
	19-Mar-2026	/Ta Ta05O16-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.52447456; Eh

Results 57581-57590 of 104126 (Search time: 0.037 seconds).