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

Search

previous
1
...
26
27
28
29
30
31
32
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2018	3_MECP	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	lanl2dz; 6-31+g(d)	-1051.05514145; Eh
	8-May-2018	1_TSp	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	UM06	lanl2dz; 6-31+g(d)	-1161.81391529; Eh
	11-Feb-2022	TpBr3Cu_HNSi_s_v1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26982.0090722; Eh
	11-Feb-2022	TpBr3Cu_HNSi_s_v2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26982.0074691; Eh
	11-Feb-2022	step_002_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8810227; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-cf3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-528.725445019; Eh
	11-Feb-2022	step_003_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8806936; Eh
	8-May-2018	1_Int2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UM06	lanl2dz; 6-31+g(d)	-1161.82438737; Eh
	8-May-2018	1_TS1b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1161.73611261; Eh
	8-May-2018	1_P	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	lanl2dz; 6-31+g(d)	-1161.85797794; Eh

Results 281-290 of 12842 (Search time: 0.004 seconds).