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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_2Water_CC/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -877.857643414; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/Scans/Scan_2_2 Scan_2_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -456.793279949; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/TS/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -0.235862618845; Eh | ||||
1-Dec-2017 | /Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC/Zoom/Scan_2Coord Scan_2Coord | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2026.46936572; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RwB97XD | - | -2026.89080534; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Scan_1D Scan_1D | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2026.84443987; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC Scan_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2141.64600488; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC/Alter Alter | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2141.64545270; 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/Down/Scan_Down/wB97XD_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2179.27011698; Eh |
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