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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	small_basis_TS-A-5-6-Cl_NiITMe2_ha_ClPh_fIMes_fix_t_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-1628.17471149; Eh
	30-Aug-2018	small_basis_NiCODIMes_B-1x_NiIMesCOD	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1405.67243881; Eh
	27-Jun-2023	Z-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.06665539; Eh
	30-Aug-2018	small_basis_IMes_IMes_gecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-924.227017658; Eh
	30-Aug-2018	small_basis_PhCl_PhCl_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-691.852584077; Eh
	8-May-2019	/Ni(I)N4 Ni(I)N4-CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-663.75405828; eV
	2-Aug-2018	MDsnap_mono_4280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.77108153; eV
	2-Aug-2018	MDsnap_mono_3700	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.37932707; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-364.79451178; eV
	30-Aug-2018	small_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_fIMes_t_opt_fix	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-1179.39174386; Eh

Results 12201-12210 of 104589 (Search time: 0.009 seconds).