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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 igacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1394.41157153; Eh
	9-Nov-2018	/vacuum/complexes iaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1527.99815391; Eh
	9-Nov-2018	/vacuum/complexes iincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-933.857670437; Eh
	4-Jan-2022	CeLuLu	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
	30-Sep-2021	/Water/TS_water ch3ph2-sch2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-860.018916765; Eh
	9-Nov-2018	/vacuum/complexes hcrh2o5triplete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-469.550693084; Eh
	9-Nov-2018	/vacuum/complexes h2ogacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1459.26578331; Eh
	9-Nov-2018	/vacuum/complexes h2oagnhc	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-449.483832845; Eh
	9-Nov-2018	/vacuum/complexes h2oznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-359.465857466; Eh
	9-Nov-2018	/vacuum/complexes hyh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-420.663068651; Eh

Results 25331-25340 of 103529 (Search time: 0.018 seconds).