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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) GEN | -533.024376520; Eh | |||
 | 22-Mar-2020 | /M06_BS1_optimized_structures ga_m06_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) SDDALL GEN | -2965.91065349; Eh | |||
 | 22-Mar-2020 | /M062X_BS1_optimized_structures m062_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2432.93926043; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) SDDALL GEN | -2741.18253956; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures hfga_m06_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) GEN | -532.881228045; Eh | |||
 | 22-Mar-2020 | /M11_BS1_optimized_structures m11_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G(D,P) SDDALL GEN | -2741.04254326; Eh | |||
 | 22-Mar-2020 | /M11_BS1_optimized_structures ga_m11_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G(D,P) GEN | -532.811008631; Eh | |||
 | 22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1x | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.12556467; Eh | |||
 | 22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.406630848; 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 |
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