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

Search

previous
1
...
1214
1215
1216
1217
1218
1219
1220
...
10459
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-3-Cl_tet-NiClPhIPhen2	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-2237.96829722; Eh
	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
	2-Aug-2018	MDsnap_mono_4220	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.31469757; eV
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-403.90198304; eV
	4-Jan-2022	/protodemetalation/opt E_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.38748767; Eh
	4-Jan-2022	/protodemetalation/opt F_syn	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31+G(D) LANL2DZ GENECP	-3927.38644092; 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-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-Sep-2021	/Water/TS_water ch3ph2-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-393.981617171; Eh

Results 12161-12170 of 104589 (Search time: 0.009 seconds).