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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) GEN | -308.313440849; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2434.20214916; Eh | ||||
22-Mar-2020 | /M11_BS1_optimized_structures ga_m11_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G(D,P) SDDALL GEN | -2965.68531764; 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 | /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 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.36176059; Eh | ||||
22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2434.21765482; Eh | ||||
22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -308.421122835; Eh |
Results 61-70 of 129 (Search time: 0.001 seconds).