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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ch3pcl3-nh3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1818.39915513; Eh
	25-Jun-2024	/Intermediates/Au/110 C3H7NO2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-296.08260577; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Ni_Fe_N_din6_s_c3_013 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.82010285; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Au_Fe_N_din6_s_c2_15 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	23-Nov-2021	incommensurate_top_H2O	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-2900.80885706; eV
	23-Nov-2021	incommensurateAuCoO11_U=2_Ausingle	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Single point	DFT	-	-1399.59075235; eV
	1-Jul-2023	pristine-4xN6-pristine-4xN6-8.87_32	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1947.55142612; eV
	22-Sep-2023	G-e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1635.65200886; Eh
	22-Sep-2023	F-e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1635.65184731; Eh
	22-Sep-2023	E-e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1635.66531525; Eh

Results 28871-28880 of 103542 (Search time: 0.018 seconds).