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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Apr-2023	/frequencies frq-Cu(100)-p(3x3)-OCCH3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-359.71092450; eV
	17-Jul-2022	/redCO2 Cu(100)-4AD-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-146.85652988; eV
	17-Jul-2022	/redCO2 Cu(711)-2AD-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-182.12173264; eV
	17-Jul-2022	/redCO2 Cu(533)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-231.37042747; eV
	17-Jul-2022	/redCO2 Cu(111)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-135.13849694; eV
	29-Jan-2024	Nb_Int1_Or	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	29-Jan-2024	Ta_TS3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	29-Jan-2024	Zr_Int0	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-
	13-Apr-2023	/hydride-formation Pd(111)-(3x3)-K-OH-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-300.56570390; eV
	13-Apr-2023	/redCO2 Cu(100)-4AD-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-176.18388278; eV

Results 29221-29230 of 101953 (Search time: 0.018 seconds).