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

Search

previous
1
...
8995
8996
8997
8998
8999
9000
9001
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2025	H2P2Tc4W20O79_SP4	Hosseini, Farzaneh	AMS; 2021.101; r94406	Single point	PBE0 == Not Default ==	TZP	-1207.239696; eV
	14-Nov-2025	H2P2Tc4W20O79_	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE0 == Not Default ==	-	-1209.137908; eV
	16-Jan-2026	/FG_dataset/aromatics/ni/111 ni-8a01-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-362.25403517; eV
	16-Jan-2026	/FG_dataset/group3N/gas 37N1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-60.92004791; eV
	19-Mar-2026	/AsMoW As01Mo07W05O40-0H-iso-217729470	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.48408383; Eh
	19-Mar-2026	/AsMoW As01Mo04W05O34-1H-iso-304	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-14.38535902; Eh
	19-Mar-2026	/AsMoW As02Mo01W04O23-1H-iso-18	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-9.45694207; Eh
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine slab-a-tio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1163.38510783; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Pristine slab-in2o3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1118.23754892; eV
	16-Jul-2024	/M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Ag_Fe_N_din6_as_c4_6125 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-630.06039704; eV

Results 89971-89980 of 103542 (Search time: 0.053 seconds).