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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Apr-2017	/B3LYP 1Int-cis_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1423.29631146; Eh
18-Apr-2017	/B3LYP 1Int-trans_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1423.30696336; Eh
18-Apr-2017	/B3LYP 2Int-cis_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1616.78808928; Eh
18-Apr-2017	/B3LYP 2Int-trans_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1616.78208924; Eh
18-Apr-2017	/B3LYP adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1056.14943309; Eh
18-Apr-2017	/B3LYP B2nep2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-586.810853945; Eh
18-Apr-2017	/B3LYP BnepBenzene	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-525.130577758; Eh
18-Apr-2017	/B3LYP BnepF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-393.348893232; Eh
18-Apr-2017	/B3LYP BnepOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-600.416972998; Eh
18-Apr-2017	/B3LYP Cat	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1091.66477115; Eh
18-Apr-2017	/B3LYP Fluorobenzene	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-331.580394245; Eh
18-Apr-2017	/B3LYP Int1_1mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-962.102625354; Eh
18-Apr-2017	/B3LYP Int1_2_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-962.104134231; Eh
18-Apr-2017	/B3LYP Int2_1_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1155.60878437; Eh
18-Apr-2017	/B3LYP Int2_2_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1155.57808871; Eh
18-Apr-2017	/B3LYP Na	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-162.186364377; Eh
18-Apr-2017	/B3LYP NaF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-262.236780720; Eh
18-Apr-2017	/B3LYP NaFBOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-862.694118189; Eh
18-Apr-2017	/B3LYP NaOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-469.310243661; Eh
18-Apr-2017	/B3LYP phosphine	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-461.167090441; Eh

Showing results 1 to 20 of 131 next >