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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Sep-2023	B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-869.593771059; Eh
7-Mar-2024	B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1331.65775230; Eh
29-Oct-2019	b2_alk	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.87821618; Eh
29-Oct-2019	b2_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45986737; Eh
26-Mar-2024	B2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.14044642; Eh
7-Mar-2024	B2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1331.63523048; Eh
26-Mar-2024	B2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1830.56164587; Eh
21-Jun-2019	/B2O4(C2H4)2 Adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-812.003622612; Eh
21-Jun-2019	/B2O4(C2H4)2 After_TS2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1827.40096556; Eh
21-Jun-2019	/B2O4(C2H4)2 B2pin2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-508.161166289; Eh
21-Jun-2019	/B2O4(C2H4)2 Cat	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-631.524752920; Eh
21-Jun-2019	/B2O4(C2H4)2 Cs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ	-19.7987647362; Eh
21-Jun-2019	/B2O4(C2H4)2 Cs2CO3	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-303.749524729; Eh
21-Jun-2019	/B2O4(C2H4)2 CsBCO3	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-537.976513351; Eh
21-Jun-2019	/B2O4(C2H4)2 Int1-Ni	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.39415308; Eh
21-Jun-2019	/B2O4(C2H4)2 Int1-Niiso2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.36798111; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.54295142; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55678018; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2Cs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.43109443; Eh
21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-BCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.42221503; Eh

Showing results 5243 to 5262 of 63196 < previous next >