ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Jun-2017	000080671	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-804.590353320; Eh
11-Jun-2017	000080454	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-575.081869702; Eh
3-May-2019	Mn-11-OH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1302.81634822; Eh
15-Jun-2017	000087468	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1596.33823623; Eh
11-Jun-2017	000080520	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1103.17371336; Eh
11-Jun-2017	000080527	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1493.41514514; Eh
12-Jun-2017	000080385	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-342.676841063; Eh
11-Jun-2017	000080619	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-668.438034691; Eh
11-Jun-2017	000080459	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-652.155143036; Eh
20-Dec-2017	000232541	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1105.69201073; Eh

Results 193971-193980 of 319018 (Search time: 0.157 seconds).