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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 nhcniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-740.324242517; Eh
	9-Nov-2018	/vacuum/complexes h2saucn	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-628.044307986; Eh
	9-Nov-2018	/vacuum/complexes chch2znnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-361.477160535; Eh
	4-Jan-2022	PrErEr	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
	30-Sep-2021	/Water/TS_water ch3ph2-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-497.699101659; Eh
	9-Nov-2018	/vacuum/complexes fenilno2niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-950.316695779; Eh
	9-Nov-2018	/vacuum/complexes fenilno2zncl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2044.13993594; Eh
	9-Nov-2018	/vacuum/complexes nhcrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-717.933554306; Eh
	9-Nov-2018	/vacuum/complexes fenilomeniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-860.304897671; Eh
	9-Nov-2018	/vacuum/complexes fenilno2cuch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-673.509135862; Eh

Results 24491-24500 of 104471 (Search time: 0.016 seconds).