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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/AsMoW As01Mo06W03O34-0H-iso-864	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.21450088; Eh
	8-Nov-2024	46-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3486.20599587; Eh
	26-Aug-2024	w2_HLT_6311Gdp_B3LYP_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-152.9151466; Eh
	8-Nov-2024	45-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3486.17807205; Eh
	8-Nov-2024	47-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_TS	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3486.17883619; Eh
	26-Aug-2024	w2_HLT_6311Gdp_B3LYP	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-152.9174138; Eh
	26-Aug-2024	pyrrole_phenyl_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2074.83140094; Eh
	6-Sep-2024	/M06L/W W03O11-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W W01O06-6H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/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	-	-1135.03268139; eV

Results 79541-79550 of 104126 (Search time: 0.047 seconds).