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

Search

previous
1
...
1922
1923
1924
1925
1926
1927
1928
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TSdiss_TDA_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Improved Dimer Method	DFT	-	-1656.20846100; 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
	8-May-2017	Ru-3-07	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-362.89229428; eV
	23-Aug-2018	/solvation/no_solv methyl_but_ol+2h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-88.54902654; 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
	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
	8-Nov-2018	/water/complexes aq-sime3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1673.9474716; Eh
	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
	29-Feb-2016	TS3b-trans-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-3793.33316221; Eh

Results 19241-19250 of 104510 (Search time: 0.012 seconds).