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_CONF107_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)	-1769.9064821; Eh
26-Aug-2017	000124603	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1126.65892030; Eh
1-Sep-2017	000160201	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-2106.93261107; Eh
1-Sep-2017	000159636	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-606.182158944; Eh
26-Aug-2017	000124619	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-793.799031048; Eh
26-Aug-2017	000124554	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-605.891506251; Eh
27-Aug-2017	000124589	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-828.277299927; Eh
1-Sep-2017	000159642	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-768.247086163; Eh
27-Aug-2017	000124580	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-848.176299091; Eh
26-Aug-2017	000124577	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-812.595061863; Eh

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