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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	geom36_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7867795; Eh
	26-Aug-2024	geom45_nox_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-858.551155650; Eh
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-4aZj-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-126.25647153; eV
	16-Jan-2026	/FG_dataset/amides/cd/0001 cd-37X3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-104.54183378; eV
	19-Mar-2026	/AsW As01W09O34-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.63851547; Eh
	25-Jun-2024	/Intermediates/Ag/110 C3H7NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-252.76574446; eV
	25-Jun-2024	/Intermediates/Rh/111 C2H5	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Os_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.71133041; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-2vacs-2hno-o-hor	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-595.67938679; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-2vacs-surf-hor-mn	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-568.73490897; eV

Results 48291-48300 of 104079 (Search time: 0.028 seconds).