ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Aug-2017	000121063	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-774.888946247; Eh
19-Mar-2025	Ethion_CONF190_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2932.90458712; Eh
2-Sep-2017	000154720	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-947.375034486; Eh
2-Sep-2017	000154719	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-947.349568965; Eh
28-Aug-2017	000121014	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-936.156084846; Eh
20-May-2019	/FePO4 5_EaOC_Cl_H-Clstrip_Final	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	DFT	-	-1254.87941950; eV
28-Aug-2017	000120991	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1123.94089496; Eh
28-Aug-2017	000121603	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1371.91720862; Eh
28-Aug-2017	000121126	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1009.04402695; Eh
28-Aug-2017	000121019	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-547.968991900; Eh

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