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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_Insertion/Freq/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3596.10990027; 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/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/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 |
Results 31-40 of 235 (Search time: 0.001 seconds).