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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Feb-2016 | Int3a2-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.81109553; Eh | ||||
29-Feb-2016 | TS4a-cis-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2652.79160072; Eh | ||||
1-Dec-2017 | /Racemization/Scan_H/TS_FAIL TS_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -783.832304928; Eh | ||||
31-Jul-2015 | /CCSD_T/Butylamine/Water_Catalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RCCSD | - | -744.094646879; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | - | ||||
19-Sep-2016 | /Nb6 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1772.25485423; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/RO/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2496.35317509; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.49492792; Eh | ||||
17-Oct-2016 | /Dimer/Al_H_I/Insertion/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2696.50429452; Eh | ||||
17-Oct-2016 | /Dimer/Al_Me_I/RO/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2979.57991846; Eh |
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Subject
- 287 Carbon dioxide fixation
- 287 Homogeneous catalysis
- 170 Alcohols
- 169 Aluminum
- 169 Cyclic carbonates
- 169 Epoxy-alcohols
- 169 Glycidol
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms
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