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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Aug-2019 | TSadduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1590.17720908; Eh | |||
![]() | 30-Aug-2019 | TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1423.26370979; Eh | |||
![]() | 30-Aug-2019 | TS_form_adduct_Cu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -835.678513296; Eh | |||
![]() | 30-Aug-2019 | TStransdirectCu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -813.202405527; Eh | |||
![]() | 30-Aug-2019 | TSdirecttransCuP | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1242.97784276; Eh | |||
![]() | 30-Aug-2019 | CuTS_alter | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1167.22935538; Eh | |||
![]() | 30-Aug-2019 | TSLCuBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1265.45259538; Eh | |||
![]() | 30-Aug-2019 | TSiso-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -962.117613816; Eh | |||
![]() | 30-Aug-2019 | TSdirecttransIrad | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-311G** GEN | -813.255599961; Eh | |||
![]() | 30-Aug-2019 | TSLCuF | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1385.32017405; Eh |
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- 25 Aryl Halides
- 25 Borylation
- 25 Copper
- 25 Homogeneous catalysis
- 25 Nickel