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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(211)-2AD-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-152.05412918; eV
	17-Jul-2022	/redCO2 Cu(111)-3AD-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-145.22871572; eV
	17-Jul-2022	/redCO2 Cu(111)-2AD-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-141.18969171; eV
	17-Jul-2022	/redCO2 Cu(711)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-175.98483260; eV
	17-Jul-2022	/redCO2 Cu(100)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-132.86753226; 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	Ta_TS3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cuk_SH-SH_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-501.86133933; eV
	13-Apr-2023	/redCO2 Cu(111)-3AD-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-173.87393903; eV

Results 47921-47930 of 104079 (Search time: 0.028 seconds).