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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_TS-B-2x-3x-Cl_NiIMes_e2PhCl_1_scanCCl_s9ts | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* | -1785.45272755; Eh | |||
![]() | 30-Aug-2018 | large_basis_D-3-Cl_cis-NiClPhIPhen2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2238.43288662; Eh | |||
![]() | 30-Aug-2018 | small_basis_A-3-Br_cis-NiBrPhITMe2_sqp | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1181.26427431; Eh | |||
![]() | 30-Aug-2018 | large_basis_B-4-I_transNiIPhIMes2_bb | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2261.57557418; 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_PhCl_PhCl_g | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -691.852584077; 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 | small_basis_B-5-I_NiIMes2_IPh_2001_r2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2260.95413771; Eh | |||
![]() | 30-Aug-2018 | small_basis_B-3-Br_cis-NiBrPhIMes2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -2262.77718946; Eh | |||
![]() | 30-Aug-2018 | small_basis_A-4-Cl_NiClPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1628.28851585; Eh |
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