ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Apr-2025	/clean surface_163	Song, Haohong	vasp; 6.3.2; 27Jun22 (build Feb 11 2023 09:31:23) complex	Single point	DFT	-	-422.92795511; eV
1-Sep-2017	000155114	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2942.00494600; Eh
1-Sep-2017	000155115	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1687.78450615; Eh
25-Aug-2017	000114810	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-660.158307541; Eh
25-Aug-2017	000114619	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1490.13441374; Eh
25-Aug-2017	000114796	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1198.23855375; Eh
25-Aug-2017	000114745	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1206.68051386; Eh
25-Aug-2017	000114663	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-665.833302759; Eh
25-Aug-2017	000114862	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-922.353749490; Eh
25-Aug-2017	000114757	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-957.539566517; Eh

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