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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | NbO3_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.28919126; Eh | |||
 | 29-Jul-2021 | NbO5_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.44004212; Eh | |||
 | 29-Jul-2021 | Nb2O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.32148541; Eh | |||
 | 29-Jul-2021 | Nb3O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.69385641; Eh | |||
 | 29-Jul-2021 | Nb3O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.66671941; Eh | |||
 | 29-Jul-2021 | NbO5_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.43910554; Eh | |||
 | 29-Jul-2021 | Nb2O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.29641571; Eh | |||
 | 29-Jul-2021 | i242105+i121102-i36310a+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -192.24181735; eV | |||
 | 1-Oct-2021 | tfmbCOO_Cs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -664.674512678; Eh | |||
 | 1-Oct-2021 | TS2_SN2_am_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3804.43415632; Eh |
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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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