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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) GEN | -308.259205547; 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 | /M062X_BS1_optimized_structures ga_m062x_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2965.84133836; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) SDDALL GEN | -2432.81097328; Eh | |||
 | 22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06HF | 6-31G(D,P) GEN | -308.313440849; 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_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G(D,P) SDDALL GEN | -2432.82260497; Eh | |||
 | 22-Mar-2020 | /M11_BS1_optimized_structures m11_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G(D,P) GEN | -308.182082494; 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 |
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