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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Apr-2022/deprotonated/opt/Single_Points B_E_deprotonated_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2754.8870856; Eh
thumbnail.jpeg6-Apr-2022/deprotonated/opt C_Z_deprotonatedLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D) LANL2DZ GENECP-3099.75749640; Eh
thumbnail.jpeg6-Apr-2022/pKas/Single_Points HEH+dot_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBE6-311++G(D,P) GEN-861.5690735; Eh
thumbnail.jpeg6-Apr-2022/pKas/Single_Points HEdot_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBE6-311++G(D,P) GEN-861.1363496; Eh
thumbnail.jpeg6-Apr-2022/deprotonated/opt/Single_Points B_Z_deprotonated_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2754.8907518; Eh
thumbnail.jpeg6-Apr-2022/redox_potentials/Single_Points HEH_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311++G(D,P) GEN-861.7617961; Eh
thumbnail.jpeg6-Apr-2022/redox_potentials/Single_Points HEdot_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBE6-311++G(D,P) GEN-861.1363496; Eh
thumbnail.jpeg6-Apr-2022/redox_potentials/Single_Points HEH+dot_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUPBEPBE6-311++G(D,P) GEN-861.5690735; Eh
thumbnail.jpeg6-Apr-2022/pKas HEdotLimburg, BartGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUPBEPBE6-31+G(D,P) GEN-860.938887025; Eh
thumbnail.jpeg6-Apr-2022/deprotonated/opt/Single_Points MC_deprotonated_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-2754.9469406; Eh
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