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

Search

previous
1
...
287
288
289
290
291
292
293
...
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_ITMe_ITMe_genecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-383.459596056; Eh
	30-Aug-2018	small_basis_B-2-Cl_NiClPhIMes2_scanCCl_s13_optts3_ircrev_opt	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2709.73313454; Eh
	30-Aug-2018	small_basis_TS-A-5-6-Cl_NiITMe2_ha_ClPh_fIMes_fix_t_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-1628.17471149; Eh
	30-Aug-2018	small_basis_TS-B-2-3-Cl_NiClPhIMes2_scanCCl_s13_optts3	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-2709.72833218; Eh
	30-Aug-2018	small_basis_C-1_NiIXy2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1860.60303884; Eh
	30-Aug-2018	small_basis_Phrad_Phrad_gecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-231.567725619; Eh
	30-Aug-2018	small_basis_PhCl_PhCl_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-691.852584077; Eh
	30-Aug-2018	small_basis_B-3-Cl_cis-NiClPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2709.79536616; Eh
	30-Aug-2018	small_basis_B-3-Br_cis-NiBrPhIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2262.77718946; Eh
	30-Aug-2018	small_basis_NiCODIMes_B-1x_NiIMesCOD	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1405.67243881; Eh

Results 2891-2900 of 12842 (Search time: 0.005 seconds).