ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Aug-2017	000117363	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1266.03696216; Eh
24-Aug-2017	000117376	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-957.799594448; Eh
24-Aug-2017	000117381	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1469.98741201; Eh
19-Mar-2025	Ethion_CONF200_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-2932.90412887; Eh
24-Aug-2017	000117391	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1348.32507967; Eh
24-Aug-2017	000117328	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-612.224115821; Eh
1-Sep-2017	000155477	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-424.759488751; Eh
4-Dec-2024	c569	Petrus, Enric	Orca; 5.0.3; RELEASE	Single point	dlpno-ccsd(t)	cc-pvtz	-399598.2391563174; Eh
25-Oct-2017	000190446	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1481.40906931; Eh
24-Aug-2017	000117259	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-879.562110918; Eh

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