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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_S_SACs/M_tr_C5S2/Ag_tr_C5S2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-641.28108140; eV
	8-Apr-2020	0e_reduced	Petrus, Enric	ADF; 2019	Single point	OPBE	TZP	-
	2-May-2023	/In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-15vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1923.65075686; eV
	1-May-2023	/Adsorptions/r-TiO₂-1vac r-TiO₂-vac-HMMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2031.21194227; eV
	1-May-2023	/Adsorptions/r-TiO₂-1vac r-TiO₂-vac-DFF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2021.81558786; eV
	1-May-2023	/Adsorptions/r-TiO₂-prist r-TiO₂-pristine-DMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2032.24341064; eV
	1-May-2023	/Adsorptions/r-TiO₂-1vac r-TiO₂-vac-HMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-2030.34066286; eV
	1-May-2023	/Adsorptions/a-TiO₂-prist a-TiO₂-pristine-DMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1253.78547972; eV
	1-May-2023	/Adsorptions/a-TiO₂-prist a-TiO₂-pristine-MF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1253.10750531; eV
	1-May-2023	/Adsorptions/Ni(111) Ni-HMMF	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-445.74572722; eV

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