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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/Ligand_BasicityAnalysis/TS_H TS_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -1646.40395890; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Hydronium Hydronium | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -76.8258527410; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -76.4308087528; Eh | ||||
1-Dec-2017 | /Extra_Calculations/Alcohol_AcidityAnalysis/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -268.320420768; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D Scan_2D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2102.82615133; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2102.82164384; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Freq_FAIL Freq_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2102.81706548; 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 | /Racemization/Scan2_2/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.390764839; Eh |
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- 447 Alcohols
- 447 Epoxy-alcohols
- 447 Homogeneous catalysis
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 447 Reaction mechanisms
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