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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Aug-2018 | large_basis_B-3-Cl_tetNiClPhIMes2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2710.38226377; Eh | ||||
30-Aug-2018 | large_basis_B-3-Br_tetNiBrPhIMes2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2263.32738065; 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_A-5-I_NiITMe2_IPh_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1179.66794041; Eh | ||||
30-Aug-2018 | large_basis_IPhen_IPhen_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -688.496357545; Eh | ||||
30-Aug-2018 | large_basis_IXy_IXy_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -845.819164274; Eh | ||||
30-Aug-2018 | large_basis_TS-D-2-3-Cl_NiIPhen_oats_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2238.36769712; 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_TS-B-2x-3x-Cl_NiIMes_PhCl_OATS_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1785.79704549; Eh | ||||
30-Aug-2018 | large_basis_A-1_NiITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -936.542798241; Eh |
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