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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Feb-2018	K-Br-C5-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2939.89395756; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-225.831312756; Eh
	8-Nov-2018	/water/complexes aq-ofeco4axial_fixOFeCO4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-652.7253254; Eh
	8-Nov-2018	/water/complexes aq-ohalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1699.2996075; Eh
	6-Aug-2020	/freq/gasses HI	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-4.76515725; eV
	27-Feb-2018	K-Br-spiroC5-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3171.15374258; Eh
	27-Feb-2018	K-Br-C5-3THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3172.30309819; Eh
	8-Nov-2018	/water/complexes aq-ohfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1120.2837113; Eh
	8-Nov-2018	/water/complexes aq-ohconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-504.349173; Eh
	8-Nov-2018	/water/complexes aq-ohcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-442.8116704; Eh

Results 11421-11430 of 104592 (Search time: 0.053 seconds).