ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Dec-2017	000236042	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-842.731790889; Eh
27-Aug-2017	000121704	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-580.834490689; Eh
28-Aug-2017	000121594	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-434.212212690; Eh
27-Aug-2017	000121687	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-467.626242512; Eh
27-Aug-2017	000121677	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-504.276351005; Eh
21-Dec-2021	mefentrifluconazole_CONF200_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1769.9049147; Eh
28-Aug-2017	000121885	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2625.91122424; Eh
28-Aug-2017	000121596	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-736.286050796; Eh
2-Sep-2017	000154897	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1275.79089460; Eh
21-Apr-2018	000297180	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-924.292258671; Eh

Results 2591-2600 of 397899 (Search time: 0.008 seconds).