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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_PhI_PhI_g | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -243.043279113; Eh | ||||
30-Aug-2018 | small_basis_A-4-I_NiIPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1179.49143667; Eh | ||||
30-Aug-2018 | small_basis_A-1_NiITMe2_isom2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -936.329152812; Eh | ||||
30-Aug-2018 | small_basis_NiCODIXy_NiCODIXy | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1327.03087490; Eh | ||||
30-Aug-2018 | small_basis_B-2x-Cl_NiIMes_e2PhCl_1 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1785.46267268; Eh | ||||
30-Aug-2018 | small_basis_A-5-Br_NiITMe2BrPh_2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1181.17022003; Eh | ||||
30-Aug-2018 | small_basis_C-3-Cl_tetNiClPhIXy2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2552.50973796; Eh | ||||
30-Aug-2018 | small_basis_NiCODIPhen_NiCODIPhen | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(d) | -1169.74676374; Eh | ||||
30-Aug-2018 | small_basis_D-5-Cl_NiIPhen2_ClPh | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2237.88504362; Eh | ||||
30-Aug-2018 | small_basis_B-1_NiIMes2_r | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2017.88811766; Eh |
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