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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i210101+i101101-i311102+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-159.86238263; eV
	29-Jul-2021	i200101+i130101-i330101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-160.21194536; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-530.687128611; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-och2ch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-207.675433498; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-146.089059198; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3br ch3br_c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-
	26-Jun-2020	c00041_out1_001_4_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193695.797016; eV
	26-Jun-2020	c00041_out1_001_2b_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193694.663850; eV
	26-Jun-2020	c00041_out1_001_3_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193693.390083; eV
	26-Jun-2020	c5_Fe_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194582.347824; eV

Results 58211-58220 of 104126 (Search time: 0.036 seconds).