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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/Mo Mo01O06-7H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	6-Sep-2024	/PBE/Mo H5O2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Zn_Fe_N_din6_s_c3_013 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.82876742; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Zn_Fe_N_din6_s_c3_013 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.83763508; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethiol/top_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.06227437; eV
	15-Jul-2024	/Geom_Opt_SI_Additional ¹TS_s3	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1905.34075696; Eh
	26-Aug-2024	geom186_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0208232; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H8S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-318.00988794; eV
	25-Jun-2024	/Intermediates/Ag/100 C2H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.47150273; eV
	18-Jun-2024	/Transition_states/Ru/0001 2313-1211+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 75681-75690 of 104126 (Search time: 0.047 seconds).