Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_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-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_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_THFrad_THF_rad_g | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -231.800743657; Eh | ||||
30-Aug-2018 | small_basis_B-5-Br_NiIMes2_BrPh_t_sp_scanCBr_s27_t_ts_ircfwd_t_o | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -2262.73336938; Eh | ||||
30-Aug-2018 | small_basis_B-6-I_NiIIMes2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -2029.38580744; Eh | ||||
30-Aug-2018 | small_basis_A-6-Br_NiBrITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* | -949.608756254; Eh |
Results 1-10 of 13 (Search time: 0.002 seconds).
Discover
Program name
- 13 Gaussian