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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/W W01O06-7H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.80000769; Eh
	9-May-2024	/Ni/BS2/PMe3 A0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2430.8146789; Eh
	18-Jun-2024	/Transition_states/Co/0001 2522-1312+1212	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 2422-1212+1211	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_111 Ni-CH3O	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-278.24441271; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethial/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.57291761; eV
	26-Aug-2024	geom26_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7821144; Eh
	26-Aug-2024	geom53_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4600997; Eh
	6-Sep-2024	/M06L/Nb Nb16O49-7H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	18-Jun-2024	/Transition_states/Co/0001 2211-1011+1201	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-

Results 76141-76150 of 104126 (Search time: 0.046 seconds).