ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Dec-2017	000183914	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1338.30040242; Eh
27-Aug-2017	000123543	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-390.327452408; Eh
20-Jan-2018	000243969	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-601.439703205; Eh
15-Jul-2025	CH3_revDSD-PBEP86-D4_2021_def2-QZVP__sp	Mulks, Florian	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP; def2-TZVP/C; def2/J	-39.68462450124762; Eh
1-Sep-2017	000159038	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1220.90874152; Eh
27-Aug-2017	000123615	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1255.80060561; Eh
27-Aug-2017	000123618	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1054.10944670; Eh
27-Aug-2017	000123581	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-657.846306048; Eh
27-Aug-2017	000123560	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-616.527088718; Eh
27-Aug-2017	000123582	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-180.379942330; Eh

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