Browsing by Subject Cluster compounds
Showing results 21 to 40 of 129
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_tsdmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2966.97896887; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.69739859; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.406630848; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.15622923; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1x | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.12556467; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -533.099160663; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.36176059; 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 | ||||
22-Mar-2020 | /BP86_BS1_optimized_structures ga_bN_bmodm_prod_dmad_r_scbidi_testallafa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2967.51741705; Eh | ||||
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 | /BP86_BS1_optimized_structures gabN_bmodm_reacp8 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.44018455; Eh | ||||
22-Mar-2020 | /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2742.81108493; Eh | ||||
22-Mar-2020 | /BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1_prodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2742.83938082; Eh | ||||
22-Mar-2020 | /BP86_BS1_optimized_structures gaN_bmodm_PhA | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.384259636; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) GEN | -532.859368161; 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 | /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 | /M062X_BS1_optimized_structures m062_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDDALL GEN | -2432.93926043; 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 | /M062X_BS1_optimized_structures m062_pha_prod1f | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM062X | 6-31G(D,P) SDDALL GEN | -2741.22989676; Eh |