ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Sep-2017	000167539	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-820.703269015; Eh
9-Sep-2017	000167601	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-541.562242634; Eh
9-Sep-2017	000167540	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-705.270790316; Eh
9-Sep-2017	000167557	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-691.337648547; Eh
9-Sep-2017	000167612	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-825.379167565; Eh
9-Sep-2017	000167532	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-684.899886947; Eh
9-Sep-2017	000167535	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-451.093678422; Eh
21-Dec-2021	mefentrifluconazole_CONF195_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1769.908197; Eh
26-Mar-2025	Empenthrin-EZ_CONF237_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-851.99484459; Eh
18-Oct-2017	000182481	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1717.37749663; Eh

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