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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/Vacancy_formation 2OHt_MoO3_x	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1083.41291684; eV
	22-Jun-2018	/Acrolein_1Propenol TS_1propenol_1propenolH	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1132.46846598; eV
	22-Jun-2018	/13Enol_HP TS_13enolH_13enol	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1138.73234701; eV
	22-Jun-2018	/Gly_12Enol TS_GlyHa_Glya	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1153.64188009; eV
	22-Jun-2018	/molecules ethylene_glycol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-53.41637328; eV
	22-Jun-2018	/molecules 1_Propenol_Z	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-55.38922557; eV
	13-Apr-2023	/CO2-activation-3H2O Pd(111)-(3x3)-K-3H2O-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-298.24934400; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S12 S12_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-984.1417227; Eh
	9-Nov-2018	/noDisp/complexes sin-nhcfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1731.0108901; Eh
	12-Apr-2021	/UO2(O2)3 Na-Cs	Bo, Carles	ADF; 2010; 01	Geometry optimization	BP86	TZP; DZP	-1483.81058310; eV

Results 21771-21780 of 103542 (Search time: 0.015 seconds).