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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jul-2015 | P6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -158.340627138; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2102.83007568; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31675795; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen3/Opt_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2179.27732048; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/Scan4_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2179.09489680; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2102.82844608; Eh | |||
 | 1-Dec-2017 | /Racemization/Scan2_2/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.390764839; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -844.37876816; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ Benzanaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -343.58297454; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ TS2WW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -708.04782149; Eh |
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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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