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

Search

previous
1
...
3121
3122
3123
3124
3125
3126
3127
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2023	ircoph32_H2eta1_vacuum1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-905.021697627; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d1/Rh_sq_C5S2_d1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.23797883; eV
	30-Jun-2023	Pt-3xN6-pristine-4xN6-5.54_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.19793248; eV
	30-Jun-2023	Pt-3xN6-pristine-4xN6-6.77_11	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.01219486; eV
	30-Jun-2023	Pt-3xN6-pristine-4xN6-6.99_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1961.99069703; eV
	30-Jun-2023	Pt-3xN6-pristine-4xN6-6.06_09	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.04779232; eV
	24-Apr-2020	extra_Pd_atom_plus-pris	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-3725.63836689; eV
	5-Sep-2023	Cu-ZnZrOx_speciation	Morales-Vidal, Jordi	-	-	-	-	-	-	-	-
	11-Sep-2023	/energy-references gas-C14H12N2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-187.63504240; eV
	13-Sep-2023	pdph3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-472.266871641; Eh

Results 31231-31240 of 104079 (Search time: 0.022 seconds).