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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Apr-2019 | /Catalytic_cycle_2 (3R,3aS)-Furanone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -767.682290147; Eh | |||
 | 7-Apr-2019 | /Catalytic_cycle_3 I3_Re_Down_Trans_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4046.95336487; Eh | |||
 | 7-Apr-2019 | /Catalytic_cycle_3 I2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -4763.65979202; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/W2O2S8H2 BB3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.10699649; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/W2O2S8H2 BB4 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.07871713; Eh | |||
 | 19-Sep-2018 | /1_electron/2_H+/W2O2S8H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.10545001; Eh | |||
 | 28-May-2019 | /M5O17_3H M5O17_3H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M5O18_3H M5O18_3H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M5O18_2H M5O18_2H | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
| 28-May-2019 | /M5O17_2H M5O17_2H | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - |
Results 25131-25140 of 104445 (Search time: 0.046 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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