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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 w_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -308.282997251; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) SDDALL GEN | -2742.03636715; 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 | /wB97XD_BS1_optimized_structures ga_W_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -532.897902258; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures ga_W_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) SDDALL GEN | -2966.65992399; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.69739859; 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 ff_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.406630848; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.15622923; Eh |
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- 185 Amides
- 139 Density functional calculations
- 129 3+2 cycloaddition
- 129 Alkynes
- 129 Cluster compounds
- 129 DFT benchmarking
- 117 Cooperative effects
- 117 Iron
- 117 Metalation
- 117 Sodium
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