ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Aug-2017	000122356	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-421.221005484; Eh
27-Aug-2017	000122357	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1024.74493693; Eh
27-Aug-2017	000122426	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-959.919631678; Eh
27-Aug-2017	000122316	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-519.024970907; Eh
27-Aug-2017	000122334	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-714.388413313; Eh
9-Apr-2025	/clean surface_1629	Song, Haohong	vasp; 6.4.1; 05Apr23 (build May 18 2023 13:19:41) complex	Single point	DFT	-	-422.73808244; eV
27-Aug-2017	000122228	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-877.356507664; Eh
27-Aug-2017	000122259	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-833.497141929; Eh
27-Aug-2017	000122087	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2127.25363381; Eh
27-Aug-2017	000122336	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1863.55995782; Eh

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