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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /wB97XD_BS1_optimized_structures ga_W_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) SDDALL GEN | -2966.65992399; Eh | |||
 | 22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.69739859; Eh | |||
 | 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_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.36173574; 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-D3(BJ)_BS1_optimized_structures ga_p0_dmadprod | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2965.15848418; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_clusterf | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2432.55887222; Eh | |||
 | 22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2434.16292851; Eh | |||
 | 22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) GEN | -308.454759450; Eh | |||
 | 22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2742.44963423; Eh |
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