ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Sep-2017	000159100	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-877.788996580; Eh
27-Aug-2017	000124416	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-919.983526847; Eh
1-Sep-2017	000159044	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-616.735062474; Eh
26-Nov-2017	000213753	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-788.367436231; Eh
1-Sep-2017	000159064	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-665.081987900; Eh
20-May-2019	/FePO4 7_EeOC_Cl-Hstrip_Final	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	DFT	-	-1253.21445629; eV
13-Mar-2025	cafenstrole_CONF13_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1465.94701145; Eh
1-Sep-2017	000159057	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-970.473675857; Eh
19-Mar-2025	Ethion_CONF192_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2932.90375626; Eh
1-Sep-2017	000159047	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1843.72206637; Eh

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