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

Search

previous
1
2
3
4
5
...
17
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_D-1_NiIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(d)	-1546.03055759; Eh
	30-Aug-2018	small_basis_A-2-Cl_cisNiClPhITMe2_isom1_r_scanCCl_s15	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1628.20971396; Eh
	30-Aug-2018	small_basis_TS-B-2-3-Br_NiIMes2_PhBr_OATS_fromCl_ts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-2262.71414736; Eh
	30-Aug-2018	small_basis_TS-A-5-6-Br_NiITMe2_ha_BrPh_fIMes_fix_t_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-1181.16693544; Eh
	30-Aug-2018	small_basis_A-2-Br_NiITMe2_eta2_PhBr_fCl_nosolv_solv_fixCBr	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-1181.19618111; Eh
	30-Aug-2018	small_basis_B-2-I_NiIMes2_eta2PhI_fBr_nosolv_fixCI_solv	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2260.92973630; Eh
	30-Aug-2018	small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_ossts	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G*	-2552.45397196; Eh
	30-Aug-2018	small_basis_B-6-Br_NiBrIMes2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-2031.16374362; Eh
	30-Aug-2018	small_basis_B-3-I_NiIMes2_PhIeta2_fromBr	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2260.99503146; Eh
	30-Aug-2018	small_basis_C-5-Cl_NiIXy2_ClPh	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2552.46600091; Eh

Results 11-20 of 163 (Search time: 0.001 seconds).