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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Jun-2021	/redCO2 Pd(111)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-338.58437441; eV
	30-Sep-2021	/DCM/TS_DCM ch3nch33-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-307.263958008; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-220.760497343; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-329.547097111; Eh
	14-Nov-2020	26-TS1-5	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G SDD GENECP*	-1139.21816081; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH2CH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-359.39433579; eV
	6-Jun-2021	/redCO2 InPd(110)-CO-hollow	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-160.20523132; eV
	29-Jul-2021	i211103+i121102-i332113+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.54655793; eV
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-478.788335580; Eh
	16-Jan-2026	/FG_dataset/metal_surfaces Fe(110)	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 58461-58470 of 104126 (Search time: 0.083 seconds).