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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 | /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 | /B97D3_BS1_optimized_structures ga_b97d3_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -532.754837393; 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 b97d3_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.42558918; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -308.186195910; Eh |
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