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	000158405	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-822.396282079; Eh
2-Sep-2017	000158403	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1090.39807705; Eh
2-Sep-2017	000158398	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-783.837470372; Eh
20-Mar-2025	Azamethiphos_CONF56_gas	Pulgar Rubio, Antonio	Orca; 5.0.4; RELEASE	Single point	-	def2-TZVPP	-2034.58411158; Eh
27-Aug-2017	000122625	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1061.44237615; Eh
27-Aug-2017	000122650	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-979.235452212; Eh
27-Aug-2017	000122537	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-844.117375754; Eh
20-Dec-2017	000232330	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-596.625511517; Eh
27-Aug-2017	000122549	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-737.617590287; Eh
27-Aug-2017	000122601	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-542.781041994; Eh

Results 4341-4350 of 403438 (Search time: 0.008 seconds).