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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	N2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-109.523780034; Eh
	2-Aug-2018	MDsnap_mono_380	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.21646321; eV
	2-Aug-2018	MDsnap_mono_340	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.88638726; eV
	2-Aug-2018	MDsnap_mono_280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.26020592; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-H-100-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-204.58565535; eV
	30-Aug-2018	large_basis_B-4-Br_transNiBrPhIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.36317372; Eh
	30-Aug-2018	large_basis_A-4-Cl_trans-NiClPhITMe2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1628.59992083; Eh
	30-Aug-2018	VI2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1190.97590447; Eh
	30-Aug-2018	VI3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1190.97000581; Eh
	30-Aug-2018	VI1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1114.53076775; Eh

Results 13231-13240 of 104583 (Search time: 0.01 seconds).