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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/TiO2(110)/CxHyS/Dimethylsulfane/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.94944188; eV
	26-Aug-2024	geom15_nox_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-858.551343504; Eh
	6-Sep-2024	/M06L/Ta Ta06O19-3H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/PBE/W W05O16-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.78697693; Eh
	6-Sep-2024	/PBE/W W04O15-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.67907438; Eh
	9-May-2024	/Ni/BS1/NHC TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1191.58915153; Eh
	18-Jun-2024	/Transition_states/Co/0001 2414-2312	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Co/0001 2111-2011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	23-Jul-2024	/Ni_110 Ni-CO2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-459.74906945; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Dimethylsulfane/top_M5c config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1126.69744002; eV

Results 72091-72100 of 104408 (Search time: 0.041 seconds).