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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom53_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.58864; Eh
	6-Sep-2024	/PBE/W W03O10-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.34186081; Eh
	18-Jun-2024	/Transition_states/Co/0001 2321-2222	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 2001-1001+1001	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C3H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	23-Jul-2024	/Ni_111 Ni-H	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-254.92878730; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethial/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1117.91168185; eV
	26-Aug-2024	geom26_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.849421; Eh
	26-Aug-2024	geom53_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9654124; Eh
	6-Sep-2024	/M06L/Nb Nb24O72-10H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 74971-74980 of 104126 (Search time: 0.043 seconds).