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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_proddmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2967.00183373; 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_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) SDDALL GEN | -2433.72103893; 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 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.67800256; 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_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.36173574; 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 | ||||
22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -533.094072942; Eh |
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