ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Aug-2017	000110017	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2677.28886620; Eh
1-Sep-2017	000155893	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1658.02347361; Eh
11-Aug-2017	000008409	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1635.30903277; Eh
1-Sep-2017	000155886	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1455.48891897; Eh
20-Dec-2017	000232376	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-743.353179369; Eh
1-Sep-2017	000155918	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-898.948959995; Eh
1-Sep-2017	000155866	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-849.597640660; Eh
12-Jun-2017	Corner-Pt364_HCl119	Almora, Neyvis	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	-	-	-2682.35092078; eV
12-Jun-2017	Pt110_2HCl4Ptsurf	Almora, Neyvis	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-235.58553412; eV
12-Jun-2017	Pt211_2HCl3Ptsurf	Almora, Neyvis	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-124.30562090; eV

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