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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_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 | ||||
30-Aug-2018 | large_basis_NiCOD2_NiCOD2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -793.668115087; 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-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_D-2-Cl_NiIPhen2_e2_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2238.36781748; Eh | ||||
30-Aug-2018 | large_basis_NiIMes2_distort_NiIMes2_eta2_PhI_fixCI_bb_NiL2frag | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2018.31627941; Eh |
Results 11-20 of 88 (Search time: 0.001 seconds).