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Showing results 10473 to 10492 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	cp3-ph2oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-893.279672651; Eh
20-Nov-2021	cp3-ph2pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G SDD GENECP*	-1392.24769658; Eh
20-Nov-2021	cp3-ph2pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1048.68164264; Eh
20-Nov-2021	cp3-ph2zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2926.08708999; Eh
20-Nov-2021	cp4	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-383.360471211; Eh
20-Nov-2021	cp4-nme2incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1305.60521131; Eh
20-Nov-2021	cp4-nme2oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-699.132656840; Eh
20-Nov-2021	cp4-nme2pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1198.09002880; Eh
20-Nov-2021	cp4-nme2pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-854.518185986; Eh
20-Nov-2021	cp4-nme2zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2731.92445388; Eh
20-Nov-2021	cp5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-324.590258595; Eh
20-Nov-2021	cp5-nhmeomeincl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1246.81109638; Eh
20-Nov-2021	cp5-nhmeomeoso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-640.302730906; Eh
20-Nov-2021	cp5-nhmeomepdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1139.30851203; Eh
20-Nov-2021	cp5-nhmeomepdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-795.745204754; Eh
20-Nov-2021	cp5-nhmeomezrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2673.15348148; Eh
20-Nov-2021	cp6	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-363.904031287; Eh
20-Nov-2021	cp6-nme2omeincl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1286.13035933; Eh
20-Nov-2021	cp6-nme2omeoso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-679.630953728; Eh
20-Nov-2021	cp6-nme2omepdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1178.62456126; Eh

Showing results 10473 to 10492 of 62999 < previous next >