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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/2butyne/Pd/100/8H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-297.78945031; eV
	23-Jul-2018	/2butyne/Pd/100/1H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-271.12085039; eV
	27-Jun-2023	SP_A4b-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2481875; Eh
	15-Oct-2018	4_4-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1362.02235618; Eh
	15-Oct-2018	6_4-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1247.55370803; Eh
	15-Oct-2018	6_6-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1247.57566206; Eh
	15-Oct-2018	7_1-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31+g(d)	-1304.54724558; Eh
	2-Aug-2018	MDsnap_trimer1_1280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.51270928; eV
	13-Jul-2018	C6H6RuCl2_dimer	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-311++G**	-2493.62212413; Eh
	13-Jul-2018	TS2t-3t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-1824.36177801; Eh

Results 10571-10580 of 104592 (Search time: 0.009 seconds).