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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_A-4-I_trans-NiIPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1179.76388985; Eh | ||||
30-Aug-2018 | large_basis_A-3-I_cis-NiIPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1179.75532412; Eh | ||||
30-Aug-2018 | large_basis_B-2-I_NiIMes2_eta2_PhI_fixCI_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2261.48146788; Eh | ||||
30-Aug-2018 | large_basis_A-5-Cl_NiITMe2_ClPh_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1628.49916775; 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 | ||||
30-Aug-2018 | large_basis_NiIMes2_distort_NiIMes2_eta2_PhCl_bb_NiL2frag | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2018.31962356; Eh | ||||
30-Aug-2018 | large_basis_ITMe_ITMe_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -383.575486154; Eh | ||||
30-Aug-2018 | large_basis_NiIMes2_distort_NiIMes2_eta2_PhBr_bb_NiL2frag | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2018.31733565; 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 |
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