ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jul-2017	000129403	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1134.28399002; Eh
5-Jul-2017	000129437	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1169.38015470; Eh
23-Jul-2017	000148140	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-516.988978527; Eh
16-Jun-2023	/GSH GSH-H_tt_272_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.25011782; Eh
25-Apr-2023	flumiclorac-pentyl_CONF393_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1805.21530409; Eh
11-Jul-2017	000134825	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1116.48406251; Eh
5-Jul-2017	000129449	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1750.35109437; Eh
5-Jul-2017	000129486	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1096.37058585; Eh
5-Jul-2017	000129367	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-818.546644052; Eh
5-Jul-2017	000129419	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1067.15608132; Eh

Results 197831-197840 of 318971 (Search time: 0.157 seconds).