ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Jun-2017	000075018	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-651.185707707; Eh
8-Jun-2017	000072373	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1619.79711793; Eh
8-Jun-2017	000072352	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-917.385741013; Eh
8-Jun-2017	000072391	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1034.31508816; Eh
3-May-2019	Mn-10-OOH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1417.67534067; Eh
3-May-2019	Mn-10-OOHE	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1417.67534067; Eh
8-Jun-2017	000072371	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1196.88806979; Eh
8-Jun-2017	000072272	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-890.984746860; Eh
10-Jun-2017	000075021	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-378.778626850; Eh
8-Jun-2017	000072313	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1262.69779808; Eh

Results 193591-193600 of 318895 (Search time: 0.153 seconds).