Browsing by Author Maseras, Feliu
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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-1_NiITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -936.542798241; Eh | ||||
30-Aug-2018 | large_basis_A-2-Br_NiITMe2_eta2_PhBr_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1181.46957691; Eh | ||||
30-Aug-2018 | large_basis_A-2-Cl_NiITMe2_eta2_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1628.52099082; Eh | ||||
30-Aug-2018 | large_basis_A-3-Br_cis-NiBrPhITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1181.53805248; Eh | ||||
30-Aug-2018 | large_basis_A-3-Cl_cis-NiClPhITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1628.59300135; 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 | large_basis_A-4-Br_trans-NiBrPhITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1181.54575592; Eh | ||||
30-Aug-2018 | large_basis_A-4-Cl_trans-NiClPhITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1628.59992083; Eh | ||||
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 | large_basis_A-5-Br_NiITMe2_BrPh_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1181.44663653; Eh | ||||
30-Aug-2018 | large_basis_A-5-Cl_NiITMe2_ClPh_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1628.49916775; Eh | ||||
30-Aug-2018 | large_basis_A-5-I_NiITMe2_IPh_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1179.66794041; Eh | ||||
30-Aug-2018 | large_basis_A-6-Br_NiBrITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -949.818278044; Eh | ||||
30-Aug-2018 | large_basis_A-6-Cl_NiClITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -1396.87288804; Eh | ||||
30-Aug-2018 | large_basis_A-6-I_NiIITMe2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -948.038890059; Eh | ||||
30-Aug-2018 | large_basis_B-1_NiIMes2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2018.38016785; Eh | ||||
30-Aug-2018 | large_basis_B-2-Br_NiIMes2_eta2_PhBr_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2263.26770899; Eh | ||||
30-Aug-2018 | large_basis_B-2-Cl_NiIMes2_eta2_PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2710.32115799; Eh | ||||
30-Aug-2018 | large_basis_B-2-I_NiIMes2_eta2_PhI_fixCI_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2261.48146788; Eh | ||||
30-Aug-2018 | large_basis_B-2x-Cl_NiIMes_e2PhCl_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1785.80647987; Eh |