ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
293
294
295
296
297
298
299
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	small_basis_B-4-I_NiIPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2261.02616171; Eh
	30-Aug-2018	small_basis_PhH_benzene_gecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-232.256361877; Eh
	8-Nov-2018	/water/complexes aq-nh3nbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-337.3924936; Eh
	30-Aug-2018	small_basis_B-2-Br_NiIMes2_PhBr_OATS_fromCl_ts_ircrev_0p5	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2262.71531935; Eh
	30-Aug-2018	small_basis_B-5-Cl_NiIMes2_ClPh_fromBr_t_ossts_ircrev_t_opt	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2709.75023475; Eh
	8-Nov-2018	/water/complexes aq-nh3niph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-570.6790551; Eh
	8-Nov-2018	/water/complexes aq-nh3oso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-372.4740325; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-315.821057939; Eh
	8-Nov-2018	/water/complexes aq-nhcauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-705.0779139; Eh
	8-Nov-2018	/water/complexes aq-nhcalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1849.5290876; Eh

Results 2951-2960 of 12842 (Search time: 0.004 seconds).