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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/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom/Guess_FAIL Guess_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.76261001; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.37532322; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.42498830; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Reactants/Glycidol/Density Density | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -268.320420768; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Guess_FAIL Guess_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.31474753; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_Isom_Alk/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.43184222; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_Freq TS_Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.81767378; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.36178344; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.82324648; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.81653732; Eh |
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