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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom3_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5286257; Eh
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_33_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.53814985; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_33_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.46923905; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_33_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.42949225; eV
	25-Jun-2024	/Intermediates/Ni/110 CH2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-117.33297666; eV
	12-Jan-2026	/frequencies frq-Bmim+-COOH-CH3COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-214.01304884; eV
	19-Mar-2026	/AsMo As01Mo09O31-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.38966562; Eh
	7-Jun-2024	/Reactivity sphere75-4-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_32_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.42753745; eV

Results 26971-26980 of 103529 (Search time: 0.017 seconds).