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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/TScis_IV_Va MM3-15-cisRhciclohexadiene_cyclopropanation-DISTAL-TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.18666984; Eh | |||
 | 16-Oct-2020 | /Rh/TS_Va_VII MM3-27-cisdistal_int-to-CHDprod-TSopt_maxstep5 | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.20402067; Eh | |||
 | 16-Oct-2020 | /Rh/TS_Va_VIa MM3-26-cisdistal_int-to-ciscyclopropane-TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.20487770; Eh | |||
 | 16-Oct-2020 | /Rh/TS_Va_Vb MM3-34-transdistal-to-cisdistal-TSopt_unfrozen | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.18831489; Eh | |||
 | 16-Oct-2020 | /Rh/TScis_IV__VIc MM3-6-ciscyclopropanation-CHD-TSopt | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2905.18019178; Eh | |||
 | 16-Oct-2020 | /Rh/Mes mesitylene | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -350.235781599; Eh | |||
 | 16-Oct-2020 | /Rh/1a 1a | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GENECP | -697.981886190; Eh | |||
 | 16-Oct-2020 | /Rh/Va MM3-18-cis-distal-TS-LESS | 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_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 |
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