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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din4_x2_c3_a/Zn_S_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.77303491; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Pt_S_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.02147593; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Ag_S_din4_x2_c3_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.11980857; eV
	16-Feb-2023	/M_S_din4_x2_c3_a/Ir_S_din4_x2_c3_a rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.86258425; eV
	25-Jun-2024	/Intermediates/Rh/110 C8H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-600.50822328; eV
	25-Jun-2024	/Intermediates/Ir/110 C3H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-661.55010190; eV
	6-Sep-2024	/BP86/V V04O13-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	18-Jun-2024	/Transition_states/Os/0001 2411-2311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	TSA2b-8	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1113.12629470; Eh
	7-Mar-2024	TSA3b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1113.11387331; Eh

Results 38751-38760 of 103529 (Search time: 0.043 seconds).