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

Search

previous
1
...
263
264
265
266
267
268
269
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	TS3b-trans-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-3793.33316221; Eh
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TDAdiss+DMC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1248.81241623; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 Dissociated_TDA_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1209.09573379; eV
	2-Aug-2018	MDsnap_trimer2_1740	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.36643718; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 MC1_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1248.11371058; eV
	28-Nov-2017	ss-OsCo-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-496.80241471; eV
	28-Nov-2017	ss-OsCo-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-463.69782242; eV
	12-Feb-2019	sa-PdRu-2311	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-281.01947993; eV
	12-Feb-2019	sa-OsRh-1201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-531.48629070; eV
	8-May-2017	Ru-2-16	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Geometry optimization	-	-	-360.45292212; eV

Results 2651-2660 of 103928 (Search time: 0.004 seconds).