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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer3_1660	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.11690214; eV
	2-Aug-2018	MDsnap_trimer3_1800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.08069179; eV
	2-Aug-2018	MDsnap_trimer3_1480	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.57740659; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.17789471; eV
	30-Aug-2018	large_basis_TS-B-2x-3x-Cl_NiIMes_PhCl_OATS_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1785.79704549; Eh
	30-Aug-2018	large_basis_B-2x-Cl_NiIMes_e2PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1785.80647987; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1007.20332418; Eh
	30-Aug-2018	large_basis_A-5-Br_NiITMe2_BrPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1181.44663653; Eh
	30-Aug-2018	large_basis_NiCODIPhen_NiCODIPhen_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1170.02023238; Eh
	30-Aug-2018	large_basis_A-1_NiITMe2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-936.542798241; Eh

Results 12521-12530 of 104589 (Search time: 0.01 seconds).