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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/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 | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_Down_OH TS_CC_Down_OH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.85523115; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_Down_OH/From_Frozen From_Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.40409937; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.37774820; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.82696820; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC/Guess/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.37774820; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H TS_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.37774690; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_Isom_Alk TS_Isom_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -1838.28485771; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_Freq/OPT OPT | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.83611635; Eh |
Results 61-70 of 242 (Search time: 0.003 seconds).