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

Search

previous
1
...
161
162
163
164
165
166
167
...
347
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Aug-2021	/redCO2 Cu(111)-SnO3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-237.69487077; eV
	12-Aug-2021	/redCO2 Cu(100)-1Sn-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-196.24392500; eV
	12-Aug-2021	/redCO2 Cu(100)-SnO4-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.51517311; eV
	12-Aug-2021	/redCO2 Cu6Sn5(102)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.68242727; eV
	11-Feb-2022	TpBr3CuN_t_v3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26380.0883161; Eh
	12-Feb-2022	MECP_s_freq	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2487.68161421; Eh
	11-Feb-2022	Me2PhSiH	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-601.630460841; Eh
	11-Feb-2022	Me2PhSi	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-600.978411362; Eh
	11-Feb-2022	TpBr3Cu_HNSi_t_v1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.867272; Eh
	11-Feb-2022	TpBr3Cu_HNSi_t_v2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8645228; Eh

Results 1631-1640 of 3470 (Search time: 0.004 seconds).