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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes tiofenoyh2o5_newfix2freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-972.659836838; Eh
	9-Nov-2018	/vacuum/complexes h2szncl3_newfix2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-2007.40013869; Eh
	9-Nov-2018	/vacuum/complexes heZrCl5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-2351.40577973; Eh
	9-Nov-2018	/vacuum/complexes ofenofecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1734.71041974; Eh
	9-Nov-2018	/vacuum/complexes ofenofecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1734.84424786; Eh
	9-Nov-2018	/vacuum/complexes syh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-818.651237236; Eh
	9-Nov-2018	/vacuum/complexes shgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1781.76007273; Eh
	9-Nov-2018	/vacuum/complexes shsnme3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-521.946520006; Eh
	9-Nov-2018	/vacuum/complexes sincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1320.71303238; Eh
	12-Feb-2019	sa-CdCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-45.28855313; eV

Results 21641-21650 of 103542 (Search time: 0.012 seconds).