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	000081183	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-595.222597406; Eh
18-Dec-2017	000235193	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1021.50779588; Eh
10-Jun-2017	000075063	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-956.127326650; Eh
10-Jun-2017	000070043	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-691.402640776; Eh
26-Feb-2018	000263437	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-955.888721894; Eh
17-Jan-2023	eptc_CONF51_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-882.66534372; Eh
8-Jun-2017	000072413	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-838.918928328; Eh
11-Jun-2017	000081149	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1410.26724585; Eh
11-Jun-2017	000081141	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1319.16717176; Eh
11-Jun-2017	000081157	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1008.26514018; Eh

Results 193571-193580 of 318971 (Search time: 0.195 seconds).