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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | /M06HF_BS1_optimized_structures hfga_m06_dmadprodrf | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06HF | 6-31G(D,P) SDDALL GEN | -2965.76681385; Eh | ||||
22-Mar-2020 | /M06HF_BS1_optimized_structures hfga_m06_dmadts | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06HF | 6-31G(D,P) SDDALL GEN | -2965.70186498; Eh | ||||
22-Mar-2020 | /M11_BS1_optimized_structures m11_pha_ts1A | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | - | 6-31G(D,P) SDDALL GEN | -2740.98946247; 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 | ||||
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 | /M11_BS1_optimized_structures ga_m11_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G(D,P) SDDALL GEN | -2965.68531764; Eh |
Results 51-60 of 129 (Search time: 0.001 seconds).