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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Oct-2021 | TS1_m_tfmvs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -4054.02527728; Eh | |||
 | 1-Oct-2021 | TS2_C_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3225.15846258; Eh | |||
 | 1-Oct-2021 | TS1_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3695.16515075; Eh | |||
 | 28-Jul-2021 | Nb8O25_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -11.77938308; Eh | |||
| 28-Jul-2021 | Nb5O14_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.49207788; Eh | |||
| 28-Jul-2021 | Nb4O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59811846; Eh | |||
| 28-Jul-2021 | NbO5_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45468400; Eh | |||
| 28-Jul-2021 | Nb5O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.50709790; Eh | |||
| 28-Jul-2021 | V10O28_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.25198374; Eh | |||
| 28-Jul-2021 | Nb4O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59479004; Eh |
Results 58931-58940 of 104126 (Search time: 0.035 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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