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

Search

previous
1
...
1894
1895
1896
1897
1898
1899
1900
...
10319
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-OCCH2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-328.12446964; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-OCCH2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-418.98773015; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-COOH-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-254.21675285; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-COOH-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-221.18862409; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-COOH-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-323.55043762; eV
	19-Jan-2022	/benchmark-Hubbard 3O-doped-Ni(100)-3x3-OCCH2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-418.73982853; eV
	26-Aug-2024	geom7_partialdiimine_w3_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2569.72414841; Eh
	11-May-2021	MECP-B_-A_-singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-31+G(D) GENECP	-1283.15051634; Eh
	11-May-2021	D_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D) GENECP	-1283.21646217; Eh
	5-May-2021	/input K-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2.08812033; eV

Results 18961-18970 of 103185 (Search time: 0.013 seconds).