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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2742.63122344; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures ga_tpssh_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2967.12668213; Eh | ||||
22-Mar-2020 | /TPSSh_BS1_optimized_structures ga_tpssh_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSh | 6-31G(D,P) SDDALL GEN | -2967.09930923; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.36762849; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures m06_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) GEN | -308.144672628; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures m06_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) SDDALL GEN | -2433.10343331; Eh | ||||
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 | /M06HF_BS1_optimized_structures m06hf_pha_ts1ar | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06HF | 6-31G(D,P) SDDALL GEN | -2741.11788504; 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 |
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