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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/FreeCopes/3u MM2-67-H4butadieneCHD_optfreq | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/3s MM2-63-M4CpCHD_min-optfreq | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/3r MM2-57-CpCHD_min-optfreq | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/TS_3i__3i MM2-54-MeOIGfromCHD-maxstep5_TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/3i MM2-55-MeOIGfromCHD_TS-more | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/III V | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3021.98855971; Eh | ||||
16-Oct-2020 | /Rh/FreeCopes/TS_3w__3w MM2-51-Me4-to-CHD-IGfromCHD-TS-opt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/3a_ MM2-12-cisdivinyl-to-CHDprod-TSdef-less | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/3t_ MM2-73-cisCHD-to-CHDCHD-TS-TS-more | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
16-Oct-2020 | /Rh/FreeCopes/3w_ MM2-24-cisMe4_optfreq | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |
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- 91 Carbenes