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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
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 HEPyH | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31+G(D,P) GEN | -860.820353168; Eh |
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