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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	/vacuum/complexes xecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-328.207957858; Eh
	9-Nov-2018	/vacuum/complexes smno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-728.267095325; Eh
	9-Nov-2018	/vacuum/complexes xek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-43.6981951823; Eh
	9-Nov-2018	/vacuum/complexes tiofenorhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1044.65907877; Eh
	16-Jan-2026	/FG_dataset/group2/ni/111 ni-4601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-310.26180270; eV
	9-Nov-2018	/vacuum/complexes tiofenowco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1186.92957802; Eh
	9-Nov-2018	/vacuum/complexes xerhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-507.096387772; Eh
	9-Nov-2018	/vacuum/complexes bragnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-386.693897876; Eh
	9-Nov-2018	/vacuum/complexes shwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1032.81760897; Eh
	9-Nov-2018	/vacuum/complexes shznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-665.888013326; Eh

Results 25421-25430 of 103529 (Search time: 0.015 seconds).