Browsing by Subject Cobalt Catalysis
Showing results 1 to 8 of 8
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2022 | /pKa HEdot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) GEN | -861.662173993; Eh | |||
 | 6-Apr-2022 | /pKa HEH+dot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) GEN | -862.106696826; Eh | |||
 | 6-Apr-2022 | /pKa THF | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) GEN | -232.399543801; Eh | |||
 | 6-Apr-2022 | /pKa THF-H+ | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) GEN | -232.821797488; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points HEdot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311++G(D,P) GEN | -861.8521253; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points HEH+dot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311++G(D,P) GEN | -862.2952296; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points THF-H+_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++G(D,P) GEN | -232.8699151; Eh | |||
 | 6-Apr-2022 | /pKa/Single_Points THF_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-31+G(D,P) | -232.815549450; Eh |