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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/Frozen2 Frozen2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2179.16128811; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/TZ2P/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.31865972; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/TZ2P TZ2P | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31736536; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Freq_FAIL/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2102.82940738; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.31390977; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/TZ2P/Scan/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.31601788; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O Down_H2O | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2179.15864601; 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/Aldehyde Aldehyde | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.84787983; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen3 Frozen3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2179.15465318; Eh |
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