ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Jun-2017	000087540	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-784.576474282; Eh
15-Jun-2017	000087536	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-401.832830840; Eh
10-Jun-2017	000069997	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-856.103569491; Eh
10-Jun-2017	000069991	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-783.465163218; Eh
10-Jun-2017	000069975	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-398.195908402; Eh
8-Jun-2017	000072032	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-306.790521573; Eh
3-May-2019	Fe-14-OOH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1192.66641889; Eh
10-Jun-2017	000069974	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-756.864825468; Eh
10-Jun-2017	000069986	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-511.389644845; Eh
15-Jun-2017	000087531	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-880.834705133; Eh

Results 193661-193670 of 319237 (Search time: 0.152 seconds).