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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_C-6-Cl_NiClIXy2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2320.89440560; Eh
	8-Nov-2018	/water/complexes aq-nhcfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1270.5088646; Eh
	9-Nov-2018	/vacuum/complexes nh2ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-674.629641987; Eh
	2-Aug-2018	MDsnap_mono_4500	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2214.72808778; eV
	12-Feb-2019	sa-PdCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-246.46839046; eV
	4-Jan-2022	/protodemetalation/opt E_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.37268430; Eh
	4-Jan-2022	/protodemetalation/opt F_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.36332127; Eh
	4-Jan-2022	/protodemetalation/opt TS3_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.36319653; Eh
	30-Aug-2018	small_basis_TS-B-5-6-I_NiIMes2_IPh_ossts_fBr_1_t_scanCI_s5t_osst	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-2260.95387479; Eh
	11-Apr-2021	/Diels_Alder ma9-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-579.003444250; Eh

Results 12151-12160 of 104589 (Search time: 0.01 seconds).