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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Oct-2020 | /Rh/TS_Vb_VIb MM3-29-transdistal_int-to-transcyclopropane-TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.21188828; Eh | ||||
16-Oct-2020 | /Rh/Vb MM3-11-transcyclopropanation-CHD-TSopt-LESS | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/VII MM3-33-cisdistal-to-CHDprod-MORE | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/TStrans_IV__VId MM3-16-transcyclopropanation-CHD-PROXIMAL-TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.18069784; Eh | ||||
16-Oct-2020 | /Rh/TS_IV_Vb MM3-10-transcyclopropanation-CHD-TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.18381971; Eh | ||||
16-Oct-2020 | /Au_Cp 6a-Au-alkyne | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Au_Cp 6a-Au-alkene | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Au_Cp TSXa-XIIa | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Au_Cp TSXb-XIb | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Au_Cp XIIb | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |
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