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

Search

previous
1
...
7703
7704
7705
7706
7707
7708
7709
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan1561_9	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75676816; Eh
	16-Jan-2026	/FG_dataset/group3N/ag/111 ag-49N5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-203.25405935; eV
	16-Jan-2026	/FG_dataset/group3N/ag/111 ag-49N6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-203.30720777; eV
	16-Jan-2026	/FG_dataset/amides/ir/111 ir-49X6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-494.33735290; eV
	1-Jun-2024	/Interfaces/CeO₂-M/CeO₂-Pd CeO₂-Pd-13vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-427.49393098; eV
	1-Jun-2024	/Interfaces/CeO₂-M/CeO₂-Pd CeO₂-Pd-18vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-375.82749005; eV
	1-Jun-2024	/Interfaces/CeO₂-M/CeO₂-Pd CeO₂-Pd-17vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/AsMoW As01Mo07W02O34-2H-iso-92461	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.23260834; Eh
	26-Aug-2024	geom45_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3602.3583104; Eh
	26-Aug-2024	geom46_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1259179; Eh

Results 77051-77060 of 104126 (Search time: 0.049 seconds).