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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Apr-2023 | /CoFeII HS_Co(I)-vac | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3577.11436472; Eh | |||
 | 4-Apr-2023 | /CoFeII LS_Co(II)-vac | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3577.11296712; Eh | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C4H9NO_6 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -305.68967463; eV | |||
 | 29-Jan-2024 | Nb_Int0 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_Int1 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_TS3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_TS1 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 25-Jun-2024 | /Intermediates/Ru/0001 HO | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 29-Jan-2024 | Zr_Int0_OCH3 | Garay Ruiz, Diego | ADF; | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int5_2O | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - |
Results 47291-47300 of 104079 (Search time: 0.028 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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