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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2022 | /deprotonated/opt/Single_Points B_E_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.8870856; Eh | ||||
6-Apr-2022 | /deprotonated/opt C_Z_deprotonated | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3099.75749640; 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 | /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 | /deprotonated/opt/Single_Points B_Z_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.8907518; 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 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 | /pKas HEdot | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | 6-31+G(D,P) GEN | -860.938887025; Eh | ||||
6-Apr-2022 | /deprotonated/opt/Single_Points MC_deprotonated_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2754.9469406; Eh |
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