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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 ga_b3ldb_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -533.094072942; 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_BS1_optimized_structures fp_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -308.022007469; Eh | |||
 | 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_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(BJ)_BS1_optimized_structures d3bjfp_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2432.60734997; Eh | |||
 | 22-Mar-2020 | /PBE1PBE_BS1_optimized_structures ga_p0_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2964.98844211; Eh | |||
 | 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(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 |
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