Browsing by Subject Allylation
Showing results 21 to 30 of 30
< previous
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2022 | /pKas/Single_Points HEdot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | 6-311++G(D,P) GEN | -861.1363496; Eh | |||
 | 6-Apr-2022 | /pKas/Single_Points HEH+dot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | 6-311++G(D,P) GEN | -861.5690735; Eh | |||
 | 6-Apr-2022 | /redox_potentials HEdot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | 6-31+G(D,P) GEN | -860.938887025; Eh | |||
 | 6-Apr-2022 | /redox_potentials HEH | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) GEN | -861.564211557; Eh | |||
 | 6-Apr-2022 | /redox_potentials HEH+dot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | 6-31+G(D,P) GEN | -861.373201218; Eh | |||
 | 6-Apr-2022 | /redox_potentials HEPyH | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) GEN | -860.820353168; Eh | |||
 | 6-Apr-2022 | /redox_potentials/Single_Points HEdot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | 6-311++G(D,P) GEN | -861.1363496; Eh | |||
 | 6-Apr-2022 | /redox_potentials/Single_Points HEH+dot_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UPBEPBE | 6-311++G(D,P) GEN | -861.5690735; Eh | |||
 | 6-Apr-2022 | /redox_potentials/Single_Points HEH_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311++G(D,P) GEN | -861.7617961; Eh | |||
 | 6-Apr-2022 | /redox_potentials/Single_Points HEPyH_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311++G(D,P) GEN | -861.016386; Eh |