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

Search

previous
1
...
1001
1002
1003
1004
1005
1006
1007
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	ads_rol2_din2-Pt-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1990.29777531; eV
	18-Sep-2019	ads_rol3-Pt-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1997.77569073; eV
	1-Dec-2017	C4H4-Pd(111)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-334.96272933; eV
	11-Feb-2016	Pd8c	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-2674.717874; eV
	11-Feb-2016	Pd4c	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1609.755411; eV
	11-Feb-2016	Pt4	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1699.682307; eV
	11-Feb-2016	Pt2	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1169.198165; eV
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC3/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.42001766; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.37419930; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan2D/FAIL FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	-	-0.919379165136; Eh

Results 10031-10040 of 103542 (Search time: 0.008 seconds).