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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/Chelate_EpOH/1Al_Oh/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91434014; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2294.79829989; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3865.25806550; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_RO TS_RO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3676.64537380; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2294.78801217; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_CC TS_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3865.22685070; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2142.19466855; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2142.20540333; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_Insertion/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2141.70265090; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/TS_PM6 TS_PM6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | - | -0.965854689372; Eh |
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