ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Sep-2017	000158178	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-519.579555669; Eh
2-Sep-2017	000158164	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-518.290414588; Eh
27-Aug-2017	000123631	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1855.42262119; Eh
5-Jan-2018	000229210	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2285.84012105; Eh
27-Aug-2017	000123072	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-887.354385994; Eh
20-Feb-2018	000259592	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1023.90263450; Eh
2-Sep-2017	000158561	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1564.94018196; Eh
27-Aug-2017	000123067	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-681.845840811; Eh
2-Sep-2017	000158564	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-770.373319319; Eh
27-Aug-2017	000123056	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-408.358032318; Eh

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