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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_A-5-I_NiITMe2IPh | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1179.39175512; Eh | ||||
30-Aug-2018 | small_basis_IPhen_IPhen | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(d) | -688.305264293; Eh | ||||
30-Aug-2018 | small_basis_IXy_IXy | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -845.585803408; Eh | ||||
30-Aug-2018 | small_basis_THF_THF_g | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -232.459004827; Eh | ||||
30-Aug-2018 | small_basis_A-4-Br_NiBrPhITMe2 | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -1181.27264308; Eh | ||||
30-Aug-2018 | small_basis_PhBr_PhBr_g | Maseras, Feliu | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* | -244.832457648; Eh | ||||
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 |
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