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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 ga_N_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -533.080762858; Eh | ||||
22-Mar-2020 | /TPSS_BS1_optimized_structures ga_tpss_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2967.34048006; Eh | ||||
22-Mar-2020 | /TPSS_BS1_optimized_structures ga_tpss_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) GEN | -533.158624583; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) GEN | -308.422028987; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2433.96571676; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -308.396601274; 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 | /B97D3_BS1_optimized_structures b97d3_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2434.20214916; Eh |
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