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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 | small_basis_TS-B-5-6-Br_NiIMes2_BrPh_t_sp_scanCBr_s27_t_ts | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* | -2262.72968229; Eh | ||||
30-Aug-2018 | small_basis_D-2-Cl_NiIPhen2_eta2_PhCl | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.90332088; Eh | ||||
30-Aug-2018 | small_basis_C-4-Cl_transNiClPhIXy2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2552.54870847; Eh | ||||
30-Aug-2018 | small_basis_A-5-Cl_NiITMe2ClPh_2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1628.18762256; Eh | ||||
30-Aug-2018 | small_basis_C-6-Cl_NiClIXy2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -2320.89440560; Eh | ||||
30-Aug-2018 | small_basis_B-6-Cl_NiClIMes2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -2478.18155136; Eh | ||||
30-Aug-2018 | small_basis_TS-B-5-6-I_NiIMes2_IPh_ossts_fBr_1_t_scanCI_s5t_osst | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* | -2260.95387479; Eh | ||||
30-Aug-2018 | small_basis_D-3-Cl_tet-NiClPhIPhen2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.96829722; 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 |
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