Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | /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 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 | /M062X_BS1_optimized_structures ga_m062x_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2965.80086548; 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 | /B97D3_BS1_optimized_structures b97d3_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -308.186195910; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha_ts1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) SDDALL GEN | -2741.99155410; Eh | ||||
22-Mar-2020 | /wB97XD_BS1_optimized_structures w_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -308.282997251; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.33042789; Eh |
Results 101-110 of 129 (Search time: 0.002 seconds).