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

Search

previous
1
...
1958
1959
1960
1961
1962
1963
1964
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Oct-2017	/No_Solvent/Reactants/H2O H2O	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
	18-Oct-2017	/No_Solvent/Reactants/O2 O2	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
	8-Nov-2018	/water/complexes aq-sime3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1313.4027292; Eh
	12-Feb-2019	ol-RhZn-1111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-287.17531460; eV
	30-Jun-2020	i322301	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.34396355; eV
	30-Jun-2020	i322302	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.48361268; eV
	12-Feb-2019	ol-RuAg-1401	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-371.81501772; eV
	30-Jun-2020	i330101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.10364239; eV
	30-Jun-2020	i322304	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-171.97265172; eV
	9-Jun-2020	/Methylations MC2_diss+DMCdiss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1375.08827741; eV

Results 19601-19610 of 104510 (Search time: 0.012 seconds).