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

Search

previous
1
...
4972
4973
4974
4975
4976
4977
4978
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Mar-2023	B-Int6d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5296.38902528; Eh
	27-Mar-2023	B-TSInt3b-4b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2588.11570515; Eh
	27-Mar-2023	B-TSInt1d-2d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44614476; Eh
	27-Mar-2023	B-TSInt1b-2b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.43590736; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C5P3/Zn_sq_C5P3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.88531194; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P3/Ru_sq_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.67286168; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P3/Pd_sq_C5P3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.87208921; eV
	31-Jul-2023	/M_P_SACs/M_sq_C5P3/Rh_sq_C5P3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.41513624; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_01/Cu_Fe_N_din6_s_c2_01 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.80583147; eV
	27-Mar-2023	A-Int8c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5760.95760538; Eh

Results 49741-49750 of 104124 (Search time: 0.032 seconds).