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	000117555	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-331.641119251; Eh
24-Aug-2017	000117541	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-616.280986059; Eh
15-Jul-2025	CH3_revDSD-PBEP86-D4_2021_def2-QZVP__hess	Mulks, Florian	Orca; 6.0.0; RELEASE	Single point Minimum	DFT	-	-39.74849369715746; Eh
1-Sep-2017	000155540	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2396.11523836; Eh
1-Sep-2017	000155539	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2518.74410962; Eh
24-Aug-2017	000117490	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-841.748496393; Eh
24-Aug-2017	000117520	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1365.42039497; Eh
24-Aug-2017	000117536	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1570.79528966; Eh
24-Aug-2017	000117498	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-763.257359811; Eh
24-Aug-2017	000117514	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-504.713480395; Eh

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