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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_A-4-I_trans-NiIPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1179.76388985; Eh | ||||
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_D-3-Cl_tet-NiClPhIPhen2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.96829722; Eh | ||||
30-Aug-2018 | large_basis_A-3-I_cis-NiIPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1179.75532412; 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_TS-B-2-3-Br_NiIMes2_PhBr_OATS_fromCl_ts | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* | -2262.71414736; 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 |
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