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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jul-2020	rol3_CH2Br2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-653.38821781; eV
	12-Feb-2019	ss-ZnRu-2323	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-189.22289021; eV
	24-Feb-2020	/SupportingStructures/Profiles/M062X/TS TS1NW_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	CC-PVTZ	-849.570728090; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/TS TS2WW_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	CC-PVTZ	-712.208001020; Eh
	27-Jun-2023	tsA4b-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1670.84053774; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m4-t-ZnZrOx-vac-s-11	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.78370909; eV
	30-Sep-2021	/Water/TS_water ch3cf3-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-470.573452349; Eh
	28-Sep-2022	/FG_dataset/aromatics2/ir/111 ir-87N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-516.68642902; eV
	11-Feb-2019	dimer_subsurface	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1912.42816088; eV
	11-Feb-2019	hyd_dimer_7	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2000.91559058; eV

Results 91-100 of 98949 (Search time: 0.004 seconds).