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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	ch3c6h5-o-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-346.949996869; Eh
	1-Jul-2023	Ru-4xN6-pristine-4xN6-5.36_08	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1958.01840316; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-5.36_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.92728962; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-7.38_19	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.43294329; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-4.92_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1956.86166196; eV
	1-Jul-2023	Ru-4xN6-pristine-4xN6-6.51_14	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.27344569; eV
	23-Nov-2021	polaron_init_final	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-360.96810607; eV
	23-Nov-2021	nowatersp	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Single point	DFT	-	-
	22-Sep-2023	Limonene_glycol	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-542.333559560; Eh
	26-Feb-2024	ts-nh3-ch3-ptmincomplex	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1138.13573371; Eh

Results 28861-28870 of 103542 (Search time: 0.016 seconds).