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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Co/0001 2321-2312+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	19-Mar-2026	/Mo Mo06O20-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_081 disp_081	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61216328; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_050 disp_050	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61958284; eV
	26-Aug-2024	geom103_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0803776; Eh
	2-May-2024	subs1-E	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Structure	RB3LYP	GEN	-795.904840383; Eh
	2-May-2024	subs1-Z	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GEN	-795.901524355; Eh
	18-Jun-2024	/Transition_states/Co/0001 2322-2314+0011	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	8-May-2024	/Gaussian_data_GGA H2O	Benzidi, Hind	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ	-76.3901928228; Eh
	8-May-2024	/CoMoO4 CoMoO4_surf_del2	Benzidi, Hind	vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex	Geometry optimization	DFT	-	-371.30315414; eV

Results 76621-76630 of 104126 (Search time: 0.045 seconds).