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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-piridinaalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1871.5770137; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2033.3382374; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-977.0624651; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1782.0026784; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-609.9591407; Eh
	12-Feb-2019	sa-NiRh-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-260.02448130; eV
	3-Oct-2019	water_sp2_ts_pdpme3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15759030; Eh
	9-Nov-2018	/noDisp/complexes sin-ph3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1387.2653324; Eh
	9-Nov-2018	/vacuum/complexes fenilometame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-562.856813556; Eh
	9-Nov-2018	/vacuum/complexes fenilomefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-923.570688220; Eh

Results 22781-22790 of 103529 (Search time: 0.013 seconds).