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

Search

previous
1
...
8445
8446
8447
8448
8449
8450
8451
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/111/Li_3_H2O/OCO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-258.17996397; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-240.02395599; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/H_ sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-240.07656812; eV
	19-Nov-2024	/Ag/111/Li_3_H2O/OCO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-258.17964553; eV
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-49N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-113.96883019; eV
	16-Jan-2026	/FG_dataset/group3N/cd/0001 cd-49N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-114.01782839; eV
	16-Jan-2026	/FG_dataset/aromatics/pd/111 pd-7801-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.17106119; eV
	16-Jan-2026	/FG_dataset/aromatics/pd/111 pd-7801-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.17042208; eV
	19-Mar-2026	/SiW Si01W03O13-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.69459106; Eh
	19-Mar-2026	/SiW Si01W09O34-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.94921835; Eh

Results 84471-84480 of 104079 (Search time: 0.05 seconds).