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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2021 | V05O14_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.05092500; Eh | |||
 | 29-Jul-2021 | V04O12_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.32789309; Eh | |||
 | 29-Jul-2021 | V03O10_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.52620409; Eh | |||
 | 29-Jul-2021 | V04O13_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.82481717; Eh | |||
 | 29-Jul-2021 | V05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.10054227; Eh | |||
 | 29-Jul-2021 | V04O13_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.75773041; Eh | |||
 | 29-Jul-2021 | V04O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33475892; Eh | |||
 | 29-Jul-2021 | V04O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.33549087; Eh | |||
 | 12-Mar-2021 | /hubbard-correction Cu(100)-2x2-6l-CO-B-U-1_25-C | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -102.27622611; eV | |||
 | 11-Mar-2021 | DCM_N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) GEN | -109.521919829; Eh |
Results 63821-63830 of 104471 (Search time: 0.038 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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