ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jan-2018	000229255	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1987.62912842; Eh
1-Sep-2017	000155745	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1506.61941044; Eh
24-Aug-2017	000117608	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1169.57895435; Eh
16-Dec-2017	000236075	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1411.34317410; Eh
24-Aug-2017	000118897	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-751.457849743; Eh
24-Aug-2017	000118966	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-706.037936954; Eh
24-Aug-2017	000118889	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-337.282448557; Eh
1-Sep-2017	000155748	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1187.79642655; Eh
30-Jul-2024	benchmark_2013-DSD-PBEP86-D3BJ_def2-TZVP_irc_point_46	Ahmed, Yusef	Orca; 5.0.3; RELEASE	Single point	-	def2-TZVP; def2-TZVP/C	-311.12390735; Eh
24-Aug-2017	000117643	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1358.80078574; Eh

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