ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Sep-2017	000155740	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1129.90215190; Eh
24-Aug-2017	000117613	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-959.161016200; Eh
24-Aug-2017	000118967	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-880.232924435; Eh
1-Sep-2017	000155752	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-735.693835060; Eh
5-Oct-2017	000079550	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-463.106657175; Eh
24-Mar-2025	Phenothrin_RR_CONF682_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-1117.84736181; Eh
24-Aug-2017	000117580	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-920.255399730; Eh
24-Aug-2017	000118884	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-872.398166898; Eh
24-Aug-2017	000117622	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1408.95465951; Eh
1-Sep-2017	000155749	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1321.01380948; Eh

Results 51-60 of 402241 (Search time: 0.002 seconds).