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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2024 | TS9_prime | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5414885; Eh | ||||
30-Apr-2024 | TS9 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-311G** SDD GENECP | -11220.5432261; Eh | ||||
7-May-2024 | c5ab-cmdb-tscp | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1741.69385538; Eh | ||||
7-May-2024 | c5ab-cmda-tscp | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1741.68466456; Eh | ||||
7-May-2024 | c5ab-co3d | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.73806282; Eh | ||||
7-May-2024 | c3ab-cmda | Cambeiro, Xacobe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | GEN | -1742.75899189; Eh | ||||
8-Jan-2024 | im2-trans | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42564861; Eh | ||||
8-Jan-2024 | im3-trans | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42338779; Eh | ||||
8-Jan-2024 | im4-trans | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42472851; Eh | ||||
8-Jan-2024 | im2-cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42987391; Eh |
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- 267 C-H activation
- 153 Palladium
- 147 Density functional calculations
- 133 Homogeneous catalysis
- 133 Olefination
- 112 Reaction mechanisms
- 104 Iron
- 103 Sodium
- 100 Amides
- 87 Rhodium
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