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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/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10310135; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -456.831055199; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Guess/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -801.623153046; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/TS_CC_2Water/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -878.081850399; Eh | ||||
1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC3/Freq_Zoom Freq_Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10310209; Eh | ||||
1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Test Test | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10990027; Eh | ||||
1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_Down_OH/Modified_631G Modified_631G | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.40415609; Eh | ||||
1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_FreeAlk TS_CC_FreeAlk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.82625673; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.82696909; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.87868187; Eh |
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