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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-513.507292000; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-153.128388135; Eh
	4-Sep-2023	dlpnoSP_Q7	García-Padilla, Eduardo	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVPP; autoaux	-1133.96441233; Eh
	19-Mar-2026	/AsMo As00Mo01O04-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.75055714; Eh
	24-Jan-2020	/opt/Co/CH2Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-264.19654135; eV
	24-Jan-2020	/opt/Co/CH2 bri	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-261.78939601; eV
	24-Jan-2020	/opt/Co/Br top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-249.01712189; eV
	26-Jun-2020	NiFeNiO4_vc_001_2_Ni_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-146169.621585; eV
	29-May-2020	CeO2_Surface	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.77726863; eV
	24-Jan-2020	/opt/Co/C top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-252.09941011; eV

Results 16821-16830 of 103542 (Search time: 0.013 seconds).