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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-pd2oac4/base-reactants-pd2oac4-opt base-reactants-pd2oac4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1168.24677984; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-oh2dioxane/base-reactants-oh2dioxane-orcasp base-reactants-oh2dioxane-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-689.28343900; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-orcasp base-reactants-oh1dioxane-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-382.46882864; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-pd3oac6/base-reactants-pd3oac6-orcasp base-reactants-pd3oac6-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1750.09027317; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-pd4oac8/base-reactants-pd4oac8-orcasp base-reactants-pd4oac8-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2333.41651487; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-pd2oac4/base-reactants-pd2oac4-orcasp base-reactants-pd2oac4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1166.70258183; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-oh1dioxane/base-reactants-oh1dioxane-opt base-reactants-oh1dioxane-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-382.727015644; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-naphbpinoh/base-reactants-naphbpinoh-opt base-reactants-naphbpinoh-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-870.790849685; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-oh0dioxane/base-reactants-oh0dioxane-opt base-reactants-oh0dioxane-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-75.5754021460; Eh
thumbnail.jpeg26-Jan-2025/base-reactants/base-reactants-obpin/base-reactants-obpin-opt base-reactants-obpin-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-485.624267655; Eh
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