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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2023	/Opt I_c1	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.43446846; Eh
	30-Oct-2023	/Opt I_c2	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.43360151; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TDA_diss_Au100CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1559.14701654; eV
	30-Jun-2023	Ni-3xN6-Pd-4xN6-8.89_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1971.04512890; eV
	30-Jun-2023	Ni-3xN6-pristine-3xN6-2.84_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1974.98369228; eV
	26-Feb-2024	ch3pcl3-cooch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1990.45775314; Eh
	28-Oct-2022	/N_din6_as_c2_25 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.81252905; eV
	28-Oct-2022	/N_din6_as_c2_23 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.65697727; eV
	28-Oct-2022	/N_din6_as_c2_34 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-618.08886974; eV
	28-Oct-2022	/N_din6_as_c2_15 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.71664687; eV

Results 30711-30720 of 103542 (Search time: 0.019 seconds).