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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_N_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -848.887022197; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/Adducts I_W_W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | CC-PVTZ | -635.280131205; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P2_C5P1/Ag_sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.23113528; eV | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1N_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -772.461322317; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -635.232162501; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1W_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -635.260370906; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -558.816314139; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -558.837663513; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS1NW_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -848.868970664; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Profiles/PBEPBE/TS TS2WW_PBEPBE | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBEPBE | CC-PVTZ | -711.648793630; Eh |
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- 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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