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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 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -308.034353092; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadprod | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.10012834; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adcprod | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2886.58680097; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(BJ)_BS1_optimized_structures d3bjfp_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2740.68877719; 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(0)_BS1_optimized_structures d3b0_adc | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -453.979417252; 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_pra | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -191.630772708; Eh | ||||
22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_prodbi | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2332.40460024; 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 |
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