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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/OH_Insertion_Water_SN2/TS_CC/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31669316; Eh | ||||
1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/TS_FC TS_FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.84897705; Eh | ||||
1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_Insertion/Freq/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10990027; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/Scans/Scan_Water_CC3/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -801.381602713; Eh | ||||
1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/TS_Water TS_Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -533.309771966; Eh | ||||
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 |
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