ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Aug-2017	000119048	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1492.66140659; Eh
24-Jan-2018	000244834	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-951.319354511; Eh
24-Aug-2017	000119149	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1124.08724349; Eh
24-Aug-2017	000119142	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-918.768662740; Eh
1-Sep-2017	000155767	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-778.172191019; Eh
27-Mar-2025	triasulfuron_CONF29_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-2051.57316992; Eh
24-Aug-2017	000118894	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2044.39825488; Eh
26-Nov-2017	000213773	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1008.49069346; Eh
24-Aug-2017	000118970	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-800.729234581; Eh
1-Sep-2017	000155758	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1541.07006970; Eh

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