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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_BS1_optimized_structures ga_b3l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.05169175; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) GEN | -532.859368161; 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_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 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.15622923; 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 | /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1_prodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2742.83938082; Eh | |||
 | 22-Mar-2020 | /BP86_BS1_optimized_structures gabN_bmodm_reacp8 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.44018455; Eh |
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