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Showing results 23396 to 23415 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Aug-2018	large_basis_B-4-Br_transNiBrPhIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.36317372; Eh
30-Aug-2018	large_basis_B-4-Cl_transNiClPhIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2710.42169637; Eh
30-Aug-2018	large_basis_B-4-I_transNiIPhIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2261.57557418; Eh
30-Aug-2018	large_basis_B-5-Br_NiIMes2_BrPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2263.28686329; Eh
30-Aug-2018	large_basis_B-5-Cl_NiIMes2_ClPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2710.33851328; Eh
30-Aug-2018	large_basis_B-5-I_NiIMes2_IPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2261.50773286; Eh
30-Aug-2018	large_basis_B-6-Br_NiBrIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2031.65228445; Eh
30-Aug-2018	large_basis_B-6-Cl_NiClIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2478.70682012; Eh
30-Aug-2018	large_basis_B-6-I_NiIIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2029.87272324; Eh
30-Aug-2018	large_basis_C-1_NiIXy2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1861.05447589; Eh
30-Aug-2018	large_basis_C-2-Cl_NiIXy2_e2PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2552.99589044; Eh
30-Aug-2018	large_basis_C-3-Cl_tetNiClPhIXy2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2553.05536121; Eh
30-Aug-2018	large_basis_C-4-Cl_transNiClPhIXy2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2553.09435403; Eh
30-Aug-2018	large_basis_C-5-Cl_NiIXy2_ClPh_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2553.01330102; Eh
30-Aug-2018	large_basis_C-6-Cl_NiClIXy2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2321.37875378; Eh
30-Aug-2018	large_basis_COD_COD_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-312.138936653; Eh
30-Aug-2018	large_basis_D-1_NiIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1546.39870797; Eh
30-Aug-2018	large_basis_D-2-Cl_NiIPhen2_e2_PhCl_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.36781748; Eh
30-Aug-2018	large_basis_D-3-Cl_cis-NiClPhIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.43288662; Eh
30-Aug-2018	large_basis_D-4-Cl_trans-NiClPhIPhen2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2238.44772474; Eh

Showing results 23396 to 23415 of 62999 < previous next >