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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.64567556; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -532.495048833; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmadprod | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.15848418; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmadtsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.11856308; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_clusterf | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2432.55887222; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_prod1r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.62724918; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_ts1r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.58616168; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -308.026361387; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadts | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.06262873; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -532.490019979; Eh |
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