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

Search

previous
1
...
3009
3010
3011
3012
3013
3014
3015
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/Au144_clusters/Au144 Au144_00-00_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1897.36859270; eV
	14-Jun-2024	/Au144_clusters/Au144 Au144_00-00_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ag/110 C4H9NO_12	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-267.33278684; eV
	29-Jan-2024	Ti_Int0_OCH3	Garay Ruiz, Diego	ADF;	Geometry optimization	PBE	TZ2P	-
	29-Jan-2024	Ti_TS3_2S	Garay Ruiz, Diego	ADF;	Single point	PBE	TZ2P	-
	31-Jan-2022	/Periodic_Surface LS_Co-H2O_Surface	Hegner, Franziska Simone	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-708.82074571; eV
	25-Jun-2024	/Intermediates/Ru/10m11 H2N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ni/111 C2HO2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/10m11 N_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-4aZa-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-126.48381771; eV

Results 30111-30120 of 103542 (Search time: 0.018 seconds).