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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 | small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* | -2552.42692072; Eh | ||||
30-Aug-2018 | large_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_sps | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2553.00094615; 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_D-6-Cl_NiClIPhen2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2006.71966450; 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_TS-A-5-6-Br_NiITMe2_ossts_PhBr_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1181.41909459; Eh |
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