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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jul-2017	TS(6-9)h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1137.98765919; Eh
	21-Jul-2017	Int12h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1137.99217859; Eh
	21-Jul-2017	Int9h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1138.05035270; Eh
	21-Jul-2017	12a	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G*	-384.247585773; Eh
	10-Feb-2020	CH_on_O_of_PbOdAu3p_111	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-147.97693304; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-t-1381-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1398.92373604; eV
	30-Jun-2020	i121101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.72780206; eV
	30-Jun-2020	i121102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.10900062; eV
	30-Jun-2020	i120101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-141.42048844; eV
	30-Jun-2020	i011101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-136.92527676; eV

Results 51-60 of 63411 (Search time: 0.068 seconds).