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 | /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -532.495048833; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adctsr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RPBE1PBE | 6-31G(D,P) SDDALL GEN | -2886.55013577; Eh | |||
 | 22-Mar-2020 | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adc | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D,P) GEN | -453.979417252; 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 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_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 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 | /TPSSh_BS1_optimized_structures tpssh_pha_ts1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSh | 6-31G(D,P) SDDALL GEN | -2742.41669696; Eh | |||
 | 22-Mar-2020 | /TPSSh_BS1_optimized_structures tpssh_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) SDDALL GEN | -2434.01233749; Eh | |||
 | 22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2742.27443030; Eh |
Results 91-100 of 129 (Search time: 0.0 seconds).