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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1561-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1393.10235530; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-t-1281-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1399.38343264; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1681-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1394.14072606; eV
	21-Jun-2019	/Pinacolato TS3CsB-C	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1446.74892533; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Reactants/Butylamine Bu-Amine	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-212.382774065; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Reactants/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-379.678855831; Eh
	31-Jul-2015	/CCSD_T/Butylamine/Reactants/TBD TBD	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RCCSD	-	-436.106369903; Eh
	10-Feb-2020	COOH_on_Pb111-O	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-164.95330119; eV
	3-Dec-2021	*Indole_ReactionNetwork	Garay Ruiz, Diego	-	-	-	-	-	-	-	-
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1121-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1399.07291525; eV

Results 4871-4880 of 104124 (Search time: 0.005 seconds).