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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	30-Aug-2018	large_basis_B-1_NiIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2018.38016785; Eh
	27-Jun-2023	E-D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1364.64221935; Eh
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-CO-050-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-222.63940532; eV
	30-Aug-2018	large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_oss_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2238.33779493; Eh
	30-Aug-2018	large_basis_TS-B-5-6-Cl_NiIMes2_ossts_PhCl_t_oss_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2710.32684219; Eh
	30-Aug-2018	large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2238.31537306; Eh
	30-Aug-2018	large_basis_TS-B-5-6-Cl_NiIMes2_ossts_PhCl_t_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2710.30413986; Eh
	30-Aug-2018	large_basis_TS-A-2-3-Cl_NiITMe2_OATS_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1628.51976840; Eh
	30-Aug-2018	large_basis_D-5-Cl_NiIPhen2_ClPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.35062724; Eh

Results 14461-14470 of 103542 (Search time: 0.009 seconds).