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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Feb-2021	/CO-frequencies Cu(100)-5x2-8CO-4T4B-80ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-264.82808397; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-COOH-top-Pd-1In	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-348.25279788; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-Li-CO2-t-5944-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1425.57306410; eV
	3-Feb-2021	/CO-frequencies frq-Cu(100)-3x3-CO-B-11ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-565.34450690; eV
	3-Feb-2021	/CO-frequencies Cu(100)-2x2-CO-B-25ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-71.73159575; eV
	3-Feb-2021	/CO-frequencies Cu(100)-3x3-CO-T-11ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-141.67055086; eV
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1199.34763341; Eh
	6-Jun-2021	/redCO2 Pd(111)-In-surf-H-fcc-3Pd-fix-surf	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.59330762; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-H-fcc-free-z	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.06849176; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-Na-CO2-t-5914-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1423.36943154; eV

Results 59081-59090 of 104126 (Search time: 0.036 seconds).