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

Search

previous
1
...
7683
7684
7685
7686
7687
7688
7689
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2024	/Water H5O2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.02730693; Eh
	13-May-2024	/Water H2O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-0.52905268; Eh
	27-Jul-2024	/Ni_110/TS TS_CO2__CO+O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-459.32487865; eV
	10-Jul-2023	c2h2-PtCl-keto4-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1981.14518757; eV
	10-Jul-2023	c2h2-PtCl-epo2-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2047.63356484; eV
	10-Jul-2023	c2h2-PtCl-keto2-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2006.02572518; eV
	10-Jul-2023	PtCl2-edge-cooh	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2384.61476861; eV
	10-Jul-2023	PtCl2-edge-co	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2364.77501320; eV
	10-Jul-2023	PtCl-epo	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2017.06891399; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_077 disp_077	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61502495; eV

Results 76851-76860 of 104126 (Search time: 0.05 seconds).