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

Search

previous
1
...
1204
1205
1206
1207
1208
1209
1210
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/1butyne/Ni/100/1H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-277.79862938; eV
	23-Jul-2018	/1butyne/Ni/100/1H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-278.36242845; eV
	1-Dec-2017	TS-C-2-C2H2-C4H4-Pd3S(202)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-523.87083289; eV
	12-Feb-2019	sa-ZnCu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-63.23139328; eV
	8-May-2017	Cu-3-06	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-172.63771003; eV
	8-May-2017	Cu-3-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-172.93684318; eV
	8-May-2017	Cu-3-08	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-173.25667056; eV
	8-May-2017	Pt-4-38	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-324.37526826; eV
	8-May-2017	Pd-7-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-261.60810446; eV
	8-Nov-2018	/water/complexes aq-fenilomefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1390.6152316; Eh

Results 12061-12070 of 104079 (Search time: 0.009 seconds).