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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/ch3-EG_LG_DCM ch3sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-438.741485075; Eh
	30-Sep-2021	/Water/EG_LG_water cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-460.407711795; Eh
	7-Feb-2020	/Multi_Br/Pt/Add_CH/Br_2 Br_2	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.80176930; eV
	7-Feb-2020	/Multi_Br/Pt/Add_CH/Br_2 freq	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-219.52952051; eV
	5-May-2020	pourbaix-4R-ox-sol-on	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-1918.12394716; eV
	5-May-2020	pourbaix-4T-ox-sol-on	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-1920.21716938; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-bridge	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-385.57600623; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-385.33577978; eV
	18-Feb-2021	/Formamide Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.129742135; Eh
	18-Feb-2021	/FormicAcid Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.259149306; Eh

Results 17611-17620 of 103529 (Search time: 0.013 seconds).