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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-403.90198304; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-287.63441579; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-364.79451178; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-H-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-359.21173627; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-358.71657466; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-050-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-227.19722169; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-400.38105098; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-CO-050-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-152.15137824; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-CO-075-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-243.21264601; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.71854097; eV

Results 101-110 of 5271 (Search time: 0.001 seconds).