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

Search

previous
1
...
1137
1138
1139
1140
1141
1142
1143
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-onbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-356.3357237; Eh
	8-Nov-2018	/water/complexes aq-ohticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1515.0275539; Eh
	8-Nov-2018	/water/complexes aq-ooso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-391.6110594; Eh
	23-Aug-2018	/slabs/segregation/ni3p2 layer4_P_78_Ni_38	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-630.42413364; eV
	23-Aug-2018	/gas 1_hexyne_4h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-106.95362258; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(34,35)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.18276964; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(33,36)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.37011318; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-3O Pt++3O_(33,34)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.40827385; eV
	8-Nov-2018	/water/complexes aq-omosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1340.1123197; Eh
	8-Nov-2018	/water/complexes aq-oniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-589.5219875; Eh

Results 11391-11400 of 104592 (Search time: 0.009 seconds).