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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-May-2016 | PdII_Cl_2OH_ROH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -971.784100730; Eh | ||||
9-May-2016 | PdII_Cl_H_OH_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -895.421179179; Eh | ||||
9-May-2016 | PdII_Cl_OH_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -895.419878844; Eh | ||||
9-May-2016 | PdII_Cl2_2OH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1199.78894039; Eh | ||||
9-May-2016 | Pd0_Cl_OR | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -819.095244812; Eh | ||||
9-May-2016 | PdII_Cl_H_OOH_RO | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -970.492750935; Eh | ||||
9-May-2016 | PdII_Cl_O2_ROH | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -970.500473921; Eh | ||||
9-May-2016 | PdII_Cl_OOH_RO | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -970.491184773; Eh | ||||
4-Apr-2023 | /CoFeII HS_Co(II)-OH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.87492826; Eh | ||||
4-Apr-2023 | /CoFeII LS_Co(II)-OH | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.87178900; Eh |
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