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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | TStransdirectCu | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -813.202405527; Eh | |||
![]() | 30-Aug-2019 | Int-trans-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.123412740; Eh | |||
![]() | 30-Aug-2019 | Int-cis-mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -962.119470474; 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 | CuLBpin | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-311G** GEN | -911.434911245; Eh | |||
![]() | 30-Aug-2019 | ArBpinCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -505.711135843; 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 | TSdirectransCuFBP | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-311G** GEN | -1362.85085869; Eh |
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- 65 Aryl Halides
- 65 Boranes
- 65 Borylation
- 65 Homogeneous catalysis
- 65 Nickel