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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-CO-adsorption Ni(100)-3x3-PBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.75094723; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-BEEF-Clean	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-289.90211575; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-151.332770985; Eh
	24-Jul-2020	Mo5O16_0H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-6.36835260; Eh
	24-Jul-2020	H3O_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-0.46362526; Eh
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-BEEF-CO-top	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-309.04828711; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-revPBE-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-341.87135828; eV
	27-Jun-2023	SP_tsE-B3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.2695712; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-oTs_6311+Gd_ch2cl2-3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1010.85179303; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3i ch3i-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-62.8860611119; Eh

Results 18161-18170 of 103928 (Search time: 0.01 seconds).