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

Search

previous
1
...
8257
8258
8259
8260
8261
8262
8263
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/BP86/PMo P00Mo03O11-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo02O07-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/B3LYP/Mo Mo02O07-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/group3N/zn/0001 zn-4bN6-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-139.86077744; eV
	16-Jan-2026	/FG_dataset/aromatics/pd/111 pd-5601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-309.49668113; eV
	2-Sep-2025	/Catalysts PdporeCl2-pyPPC-2Hcav	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-258.95614947; eV
	2-Sep-2025	/Catalysts PdporeCl-pyPPC-2Hcav	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-255.76250362; eV
	2-Sep-2025	/Catalysts PdporeCl-pyPPC-1Hcav	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-251.09985702; eV
	2-Sep-2025	/Catalysts PdporeCl2-pyPPC	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-247.79165049; eV
	6-Sep-2024	/B3LYP/Mo H4O2	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-

Results 82591-82600 of 104124 (Search time: 0.053 seconds).