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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /M11_BS1_optimized_structures m11_pha_ts1A | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | - | 6-31G(D,P) SDDALL GEN | -2740.98946247; Eh | ||||
22-Mar-2020 | /M11_BS1_optimized_structures ga_m11_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | - | 6-31G(D,P) SDDALL GEN | -2965.63572769; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha_ts1ai19r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.39912269; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_tsdmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2966.97896887; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) SDDALL GEN | -2741.99155410; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures ga_W_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) SDDALL GEN | -2966.62128452; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1x | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.12556467; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.33042789; Eh | ||||
22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_ts1x | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.64218411; Eh | ||||
22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsa | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.33040470; 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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