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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2019 | INT2noa_m06sp | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -2756.0432177; Eh | |||
 | 2-May-2019 | INT2noa | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -2756.83655114; Eh | |||
 | 28-May-2019 | /M4O14_2H_6iso M4O14_2H_6iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_7iso M4O14_2H_7iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_8iso M4O14_2H_8iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_3H_1iso M4O14_3H_1iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
| 28-May-2019 | /M4O14_2H_5iso M4O14_2H_5iso | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-Pd-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -356.80203893; eV | |||
 | 1-Mar-2022 | Pt-4O-2Ce3-29_32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -856.97692585; eV | |||
 | 28-Nov-2017 | ss-RhAg-2215 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -304.96480766; eV |
Results 32191-32200 of 104079 (Search time: 0.02 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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