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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Mar-2021 | /Tungsten/W1O4_2H W1O4_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.77731672; Eh | |||
 | 2-Mar-2021 | /Tungsten/W10O32_0H W10O32_0H | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 28-Jul-2021 | Ta9O27_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.85272739; Eh | |||
| 28-Jul-2021 | Ta6O19_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.06970353; Eh | |||
| 28-Jul-2021 | Ta2O7_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.34143609; Eh | |||
| 28-Jul-2021 | Ta2O7_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.31690361; Eh | |||
 | 1-Oct-2021 | Cu_tfmvs_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3615.80846765; Eh | |||
 | 1-Oct-2021 | Cy_9BBN | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -573.656326268; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.78633160; Eh | |||
 | 2-Mar-2021 | /Tungsten/W3O11_0H W3O11_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.87429787; Eh |
Results 59781-59790 of 104128 (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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