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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-CO-075-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-167.93620543; eV
	30-Aug-2018	large_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-1179.64172017; Eh
	30-Aug-2018	large_basis_B-3-Br_tetNiBrPhIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.32738065; Eh
	30-Aug-2018	large_basis_C-2-Cl_NiIXy2_e2PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2552.99589044; Eh
	30-Aug-2018	large_basis_THFrad_THFrad_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-231.874549871; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TDA_ads_Au111CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1559.47529780; eV
	2-Aug-2018	MDsnap_mono_1440	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.98137121; eV
	2-Aug-2018	MDsnap_mono_1280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.35655041; eV
	2-Aug-2018	MDsnap_mono_300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.09916762; eV
	26-Aug-2024	geom225_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9615682; Eh

Results 14401-14410 of 103542 (Search time: 0.01 seconds).