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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Aug-2018 | small_basis_PhCl_PhCl_g | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -691.852584077; Eh | ||||
30-Aug-2018 | small_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_fIMes_t_opt_fix | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -1179.39174386; 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 | small_basis_B-3-Cl_cis-NiClPhIMes2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2709.79536616; Eh | ||||
30-Aug-2018 | small_basis_B-3-Br_cis-NiBrPhIMes2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2262.77718946; Eh | ||||
30-Aug-2018 | small_basis_D-6-Cl_NiClIPhen2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -2006.31738786; Eh | ||||
30-Aug-2018 | small_basis_TS-D-2-3-Cl_NiIPhen2_eta2_PhCl_scan_s18ets | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* | -2237.90295085; Eh | ||||
30-Aug-2018 | small_basis_TS-C-2-3-Cl_NiIXy2_OA_PhCl | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* | -2552.44396796; Eh | ||||
30-Aug-2018 | small_basis_D-4-Cl_trans-NiClPhIPhen2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.98419847; Eh | ||||
30-Aug-2018 | small_basis_C-2-Cl_NiIXy2_e2PhCl | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2552.44902447; Eh |
Results 31-40 of 163 (Search time: 0.001 seconds).