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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Nov-2020 | GD3Fe4H2O_6_21freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7001.34847730; Eh | |||
![]() | 20-Nov-2020 | GD3Fe4O_7_20freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.21030068; Eh | |||
![]() | 20-Nov-2020 | GD3bjFe4OH_6_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | LANL2DZ 6-31G(D,P) | -7000.90322949; Eh | |||
![]() | 25-Jun-2018 | V-oxo_fully-ox | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4815.48384800; Eh | |||
![]() | 25-Jun-2018 | V-oxo_1e_sym | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59005707; Eh | |||
![]() | 25-Jun-2018 | V-thf_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4972.72244086; Eh | |||
![]() | 14-May-2018 | /NbK-H TS_NbOOH-cyH_Oalpha_KH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
![]() | 25-Jun-2018 | V-oxo_2e_sym_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.66532844; Eh | |||
![]() | 25-Jun-2018 | V-oxo_2e_sym_singlet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4815.66573557; Eh | |||
![]() | 14-May-2018 | /NbL Nb-oxo_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - |
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