ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Dec-2021	mefentrifluconazole_CONF1_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)	-1769.9079573; Eh
30-Jul-2024	benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_106	Ahmed, Yusef	Orca; 5.0.3; RELEASE	Single point	DFT	cc-pVTZ; cc-pVTZ/C	-312.24938190; Eh
25-Aug-2017	000115497	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1722.54335131; Eh
25-Aug-2017	000115554	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-763.044259595; Eh
25-Aug-2017	000115176	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-835.314775897; Eh
25-Aug-2017	000115595	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-841.550243470; Eh
25-Aug-2017	000115620	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-730.890385097; Eh
25-Aug-2017	000115381	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-809.260731512; Eh
9-Sep-2017	000167514	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1057.09396995; Eh
25-Oct-2017	000190441	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1152.77220356; Eh

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