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

Search

previous
1
...
2095
2096
2097
2098
2099
2100
2101
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Pt-3-39	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-320.78324378; eV
	29-Feb-2016	Int2a3-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.33636791; Eh
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-932.53001863; eV
	8-Nov-2018	/water/complexes aq-sime3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1925.943067; Eh
	8-May-2017	Pt-2-11	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-331.53196070; eV
	23-Jul-2018	/Isobutene/Pd/100/8H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-305.44635781; eV
	29-Feb-2016	TS3a-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.37497628; Eh
	28-Nov-2017	ol-IrPd-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-378.25950389; eV
	8-Nov-2018	/water/complexes aq-sime3auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-888.259644; Eh
	23-Jul-2018	/Isobutene/Pd/100/8H C4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-306.23467067; eV

Results 20971-20980 of 104510 (Search time: 0.012 seconds).