ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Jun-2017	000069982	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-441.606860448; Eh
3-Oct-2022	octhilinone_CONF512_octanol	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-958.86354298; Eh
10-Jun-2017	000069962	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-384.580206693; Eh
10-Jun-2017	000069979	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-296.724552100; Eh
15-Jun-2017	000087525	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-562.807219319; Eh
10-Jun-2017	000069972	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-155.733559566; Eh
10-Jun-2017	000069912	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1189.67906020; Eh
8-Jun-2017	000072069	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1600.62737065; Eh
8-Jun-2017	000072017	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1392.21934661; Eh
8-Jun-2017	000072104	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-818.998210754; Eh

Results 194661-194670 of 318971 (Search time: 0.152 seconds).