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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/Adsorption/niru/7x4 G9_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-596.09208494; eV
	17-Oct-2017	/reactions/ni fs_a13	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-697.42823160; eV
	17-Oct-2017	/reactions/ni ts_b13	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-696.82874389; eV
	17-Oct-2017	/Adsorption/niru/4x4/slab slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-337.61769690; eV
	17-Oct-2017	/reactions/ni E	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-691.53931007; eV
	27-Jun-2023	SP_E-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.4108879; Eh
	27-Jun-2023	SP_prodB-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-1419.4769627; Eh
	9-Nov-2018	/vacuum/complexes pcl3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2200.73484977; Eh
	29-Feb-2016	Int3a-trans-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.38236247; Eh
	29-Feb-2016	Scan3a-trans-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-31G*	-3792.32284226; Eh

Results 2311-2320 of 104079 (Search time: 0.004 seconds).