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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 As01Mo05W04O31-0H-iso-163440	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.70017245; Eh
	26-Aug-2024	geom81_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8468791; Eh
	26-Aug-2024	geom81_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4024379; Eh
	26-Aug-2024	geom81_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9624199; Eh
	26-Aug-2024	geom81_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6466474; Eh
	26-Aug-2024	geom81_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.08267; Eh
	26-Aug-2024	geom81_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5246495; Eh
	6-Sep-2024	/M06L/Mo Mo03O10-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	26-Aug-2024	geom81_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3463238; Eh
	23-Jul-2025	/Ti(0001)/CxHyO2-3/Acetic-acid config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-409.76915079; eV

Results 81461-81470 of 104124 (Search time: 0.057 seconds).