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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /BP86_BS1_optimized_structures gaN_bmodm_PhA | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.384259636; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2434.01233749; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) GEN | -308.356877978; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures m06_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) SDDALL GEN | -2741.27305231; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures ga_m06_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) GEN | -532.773931951; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -308.186195910; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -308.282997251; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -533.099160663; 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 |
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