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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2179.19366689; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/Scan2_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2174.56456929; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Frozen/Opt_FAIL Opt_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2103.33922918; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Protonated_Cat/wB97xD wB97xD | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1570.38891645; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/B97d3/FAIL2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2178.47473025; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_FAIL Down_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.43802559; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Scan_Down2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2177.68211478; Eh |
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Subject
- 286 Carbon dioxide fixation
- 169 Alcohols
- 169 Aluminum
- 169 Cyclic carbonates
- 169 Epoxy-alcohols
- 169 Glycidol
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms
- 117 Copolymerization
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