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 | /B3LYP_BS1_optimized_structures b3l_cluster | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2433.96571676; Eh | |||
![]() | 22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -308.396601274; Eh | |||
![]() | 22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha_prod1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.36762849; Eh | |||
![]() | 22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -533.073636559; Eh | |||
![]() | 22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.05169175; 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 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2434.21765482; Eh | |||
![]() | 22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -308.421122835; Eh | |||
![]() | 22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.36173574; Eh | |||
![]() | 22-Mar-2020 | /B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.67800256; Eh |
Results 1-10 of 11 (Search time: 0.001 seconds).
Discover
Subject