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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	ts-nh3-ch3-rhcomplex	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1310.07258689; Eh
	26-Feb-2024	nh3-ch3-aupme3-ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-733.216527006; Eh
	25-Jun-2024	/Intermediates/Ag/110 C4H4S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-238.49247201; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Au_Fe_N_din6_s_c2_15 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.55104805; eV
	14-Jun-2024	/Au144_clusters/Au144 Au144_00-00_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	15-Nov-2021	CO2	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-22.99131034; eV
	26-Aug-2024	geom20_nox2_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1105.5785389; Eh
	26-Aug-2024	geom77_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6437501; Eh
	31-Jan-2022	/Cluster_(R) HS_Co-vac_Cluster_(R)	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3576.96258555; Eh
	25-Jun-2024	/Intermediates/Ir/110 C4H10N2_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-688.89117167; eV

Results 28881-28890 of 103542 (Search time: 0.018 seconds).