ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Nov-2017	000213771	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1008.49024605; Eh
24-Aug-2017	000117417	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1613.46295070; Eh
3-Dec-2017	000223296	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-933.427420661; Eh
24-Aug-2017	000117405	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-648.580017191; Eh
24-Aug-2017	000117380	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-882.644717559; Eh
24-Aug-2017	000117426	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1071.92485639; Eh
24-Aug-2017	000117447	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-577.398939075; Eh
24-Aug-2017	000117436	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-720.588074699; Eh
24-Aug-2017	000117336	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-810.388896252; Eh
16-Jun-2023	/GSH GSH-H_tt_241_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24634416; Eh

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