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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_2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.82324648; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Isom/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3864.40294213; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Guess/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3864.40417162; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Zoom/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3864.40416884; Eh | ||||
1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_RO/Guess1_FAIL Guess1_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3675.85567268; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Zoom_SmallBasis/Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.36329537; Eh | ||||
1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Al_OH2 Al_OH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1646.43417906; Eh | ||||
1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.19161356; Eh | ||||
1-Dec-2017 | /Extra_Calculations/NBO/Alkoxide Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.30245366; Eh | ||||
1-Dec-2017 | /Extra_Calculations/NBO/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.32464845; Eh |
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