Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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 TS_CC | 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/Guess/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.42495057; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_H TS_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91646545; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Isom/Guess/opt opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3864.40349928; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3864.40417162; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_CC3/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3864.37914084; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3865.25313064; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91434014; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2294.79829989; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3865.25806550; Eh |
Results 71-80 of 242 (Search time: 0.002 seconds).