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

Search

previous
1
...
8513
8514
8515
8516
8517
8518
8519
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-37N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.03568340; eV
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-37N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.17070228; eV
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-37N3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.09698492; eV
	26-Aug-2025	/funcionais/b2plyp/intermediario_O opt_intermediario_O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pVTZ; aug-cc-pVTZ/C	-2555.85000706; Eh
	26-Aug-2025	/funcionais/b2plyp/SH2 opt_se-met_2SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pVTZ; aug-cc-pVTZ/C	-3277.99107541; Eh
	26-Aug-2025	/funcionais/b2plyp/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pVTZ; aug-cc-pVTZ/C	-3400.84545956; Eh
	2-Jul-2025	/Bulk_structure/H2WO4/phonopy phonopy	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-16.50307857; eV
	2-Jul-2025	/Bulk_structure/H2WO4/SCF SCF	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-16.50307857; eV
	2-Jul-2025	/Bulk_structure/H2O_2 H2O_2	Benzidi, Hind	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex	Single point	DFT	-	-13.50869874; eV
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-49N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.01788994; eV

Results 85151-85160 of 104079 (Search time: 0.052 seconds).