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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_BS1_optimized_structures fp_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.51909278; Eh | |||
 | 22-Mar-2020 | /PBE1PBE_BS1_optimized_structures ga_p0_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2964.95140791; Eh | |||
 | 22-Mar-2020 | /PBE1PBE_BS1_optimized_structures ga_p0_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -532.484673540; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_adc_tsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2478.33155924; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdrealr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -306.037536599; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fpha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -407.171118880; Eh | |||
 | 22-Mar-2020 | /PBE1PBE_BS1_optimized_structures fp_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2432.47130400; 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 | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_Praprodr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2624.23440443; Eh |
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