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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_THFrad_THFrad_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -231.874549871; Eh | |||
 | 30-Aug-2018 | large_basis_TS-A-2-3-Cl_NiITMe2_OATS_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1628.51976840; 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 | |||
 | 30-Aug-2018 | large_basis_TS-A-5-6-Br_NiITMe2_ossts_PhBr_t_oss_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1181.44251873; Eh | |||
 | 30-Aug-2018 | large_basis_TS-A-5-6-Cl_NiITMe2_ossts_PhCl_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1628.46336906; Eh | |||
 | 30-Aug-2018 | large_basis_TS-A-5-6-Cl_NiITMe2_ossts_PhCl_t_oss_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1628.48697466; Eh | |||
 | 30-Aug-2018 | large_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1179.64172017; Eh | |||
 | 30-Aug-2018 | large_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_t_ts_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1179.66802572; Eh | |||
 | 30-Aug-2018 | large_basis_TS-B-2-3-Br_NiIMes2_oa_PhBr_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2263.26590917; Eh | |||
 | 30-Aug-2018 | large_basis_TS-B-2-3-Cl_NiIMes2_oa_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2710.31636386; 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_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2263.26214208; Eh | |||
 | 30-Aug-2018 | large_basis_TS-B-5-6-Br_NiIMes2_ossts_PhBr_t_oss_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2263.28344836; Eh | |||
 | 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-B-5-6-Cl_NiIMes2_ossts_PhCl_t_oss_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2710.32684219; Eh | |||
 | 30-Aug-2018 | large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2261.48124081; Eh | |||
 | 30-Aug-2018 | large_basis_TS-B-5-6-I_NiIMes2_ossts_PhI_t_ossts_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2261.50730351; Eh | |||
 | 30-Aug-2018 | large_basis_TS-C-2-3-Cl_NiIXy2_OA_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2552.99075166; Eh | |||
 | 30-Aug-2018 | large_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2552.97818662; 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 |