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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-414.69562419; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-3-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-143.52361870; eV
	27-Jun-2023	SP_tsCrot	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1556.647273; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m6-m-ZnZrOx-vac-ss-7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-430.97858402; eV
	4-Sep-2023	dlpnoSP_Q1	García-Padilla, Eduardo	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; autoaux	-1133.96530226; Eh
	26-Jun-2020	c00075	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.291152; eV
	26-Jun-2020	c00064	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.418771; eV
	26-Jun-2020	c00074	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.109677; eV
	19-Mar-2026	/AsMo As00Mo03O09-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50723432; Eh
	18-Feb-2021	/Ethanol TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.518045459; Eh

Results 16311-16320 of 103542 (Search time: 0.011 seconds).