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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/noDisp/complexes sin-piridinafeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-825.6100341; Eh
	9-Nov-2018	/noDisp/complexes sin-piridinafecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1292.4598932; Eh
	9-Nov-2018	/noDisp/complexes sin-piridinaircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1152.2060624; Eh
	9-Nov-2018	/water//water complexes aq-brniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-527.6738028; Eh
	9-Nov-2018	/water/metal_frag aq-nipf33b3lyp_noNe	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2093.9902429; Eh
	9-Nov-2018	/vacuum/complexes imidazolcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-538.971896077; Eh
	30-Sep-2021	/Water/TS_water ch3seh-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2455.38327059; Eh
	9-Nov-2018	/water//water complexes aq-bpinfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1298.4281756; Eh
	9-Nov-2018	/water//water complexes aq-bpinptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-873.0421189; Eh
	9-Nov-2018	/water//water complexes aq-brrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-505.852534; Eh

Results 10901-10910 of 12354 (Search time: 0.008 seconds).