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

Search

previous
1
...
1870
1871
1872
1873
1874
1875
1876
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2020	B-Int2b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4167.37236583; Eh
	25-Apr-2020	B-Int1b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4167.38134937; Eh
	25-Apr-2020	A-Int2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4167.38032723; Eh
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-COOH-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-859.11242540; eV
	28-May-2022	/CuAg Cu2Ag3(001)-facet	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-85.23243199; eV
	25-Apr-2020	A-TSInt3c-4c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-4241.18599520; Eh
	25-Apr-2020	A-TSInt3a-4a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GENECP*	-4241.19083258; Eh
	25-Apr-2020	A-Int4c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4241.20737493; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-14_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-568.86058735; eV
	6-Aug-2020	/freq/intermediates/Ru/CF top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-306.75131900; eV

Results 18721-18730 of 103928 (Search time: 0.012 seconds).