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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_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_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_TS-A-5-6-Br_NiITMe2_ha_BrPh_fIMes_fix_t_ossts | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* | -1181.16693544; Eh | ||||
30-Aug-2018 | small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt_ossts | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* | -2552.45397196; Eh | ||||
30-Aug-2018 | small_basis_B-6-Br_NiBrIMes2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -2031.16374362; Eh | ||||
30-Aug-2018 | small_basis_Phrad_Phrad_gecp | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -231.567725619; Eh | ||||
30-Aug-2018 | small_basis_TS-A-5-6-Cl_NiITMe2_ha_ClPh_fIMes_fix_t_ossts | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* | -1628.17471149; 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 |
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