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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_D-2-Cl_NiIPhen2_eta2_PhCl | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.90332088; Eh | ||||
30-Aug-2018 | small_basis_C-4-Cl_transNiClPhIXy2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2552.54870847; Eh | ||||
30-Aug-2018 | small_basis_A-5-Cl_NiITMe2ClPh_2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1628.18762256; 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_D-3-Cl_tet-NiClPhIPhen2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.96829722; Eh | ||||
30-Aug-2018 | small_basis_D-1_NiIPhen2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(d) | -1546.03055759; Eh | ||||
30-Aug-2018 | small_basis_A-2-Cl_cisNiClPhITMe2_isom1_r_scanCCl_s15 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1628.20971396; Eh | ||||
30-Aug-2018 | small_basis_A-2-Br_NiITMe2_eta2_PhBr_fCl_nosolv_solv_fixCBr | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1181.19618111; Eh | ||||
30-Aug-2018 | small_basis_B-2-I_NiIMes2_eta2PhI_fBr_nosolv_fixCI_solv | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2260.92973630; Eh |
Results 1-10 of 63 (Search time: 0.002 seconds).