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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 C3H7NO2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.51732811; eV
	6-Sep-2024	/PBE/Ta Ta02O7-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.34143609; Eh
	18-Jun-2024	/Transition_states/Rh/111 2214-1112+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group3S/ni/111 ni-36S2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-306.42841330; eV
	25-Apr-2024	/Ag/cluster_calcs/K/5_H2O 5_7300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.12731860; eV
	26-Aug-2024	geom10_nox2_w6_HLT_B3LYP_631_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1105.9051072; Eh
	26-Aug-2024	geom5_nox_w9_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1011.8351689; Eh
	26-Aug-2024	geom2_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4652319; Eh
	25-Jun-2024	/Intermediates/Au/100 C9H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-262.74833405; eV
	6-Sep-2024	/PBE/Ta Ta02O7-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.28872224; Eh

Results 73591-73600 of 104128 (Search time: 0.047 seconds).