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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_TS-B-5-6-Cl_NiIMes2_ossts_PhCl_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2710.30413986; Eh | ||||
30-Aug-2018 | large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_oss_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2238.33779493; Eh | ||||
30-Aug-2018 | large_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2238.31537306; 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-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_A-6-Cl_NiClITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1396.87288804; Eh | ||||
30-Aug-2018 | large_basis_A-6-I_NiIITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -948.038890059; Eh |
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