Browsing by Subject 3+2 cycloaddition
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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_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2741.18617562; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures ga_m06_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) GEN | -532.773931951; 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 | /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 | /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_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) SDDALL GEN | -2741.27305231; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures m06_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G(D,P) SDDALL GEN | -2741.23843178; 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 | /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 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 | /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 | /M06L_BS1_optimized_structures ga_m06l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2966.97467237; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2966.95081031; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2433.92229604; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) GEN | -308.356877978; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) SDDALL GEN | -2742.30222424; Eh |