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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Aug-2024/3d-cyjohnphos/3d-cyjohnphos-58-c2alt 3d-cyjohnphos-58-c2alt-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2112.78542265; Eh
thumbnail.jpeg6-Aug-2024/base-reactants/base-reactants-14dioxane base-reactants-14dioxane-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-307.069842281; Eh
thumbnail.jpeg7-Aug-2024/3h-ruphos/3h-ruphos-12-ts-rxt-t1 3h-ruphos-12-ts-rxt-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2498.32231181; Eh
thumbnail.jpeg7-Aug-2024/3g-sphos/3g-sphos-18-t3-boh3 3g-sphos-18-t3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2417.70554023; Eh
thumbnail.jpeg6-Aug-2024/3e-cymephos/3e-cymephos-05-c2 3e-cymephos-05-c2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2152.02499879; Eh
thumbnail.jpeg6-Aug-2024/3d-cyjohnphos/3d-cyjohnphos-45-p1-h2o 3d-cyjohnphos-45-p1-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-3206.05447124; Eh
thumbnail.jpeg6-Aug-2024/3k-tbujohnphos/3k-tbujohnphos-56-oh-ref 3k-tbujohnphos-56-oh-ref-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1471.43390604; Eh
thumbnail.jpeg7-Aug-2024/3n-tbuxphos/3n-tbuxphos-13-t1 3n-tbuxphos-13-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2311.27618358; Eh
thumbnail.jpeg6-Aug-2024/3b-phjohnphos/3b-phjohnphos-02-ts-rxt-c1 3b-phjohnphos-02-ts-rxt-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2103.27651180; Eh
thumbnail.jpeg6-Aug-2024/2i-ptbu2cy/2i-ptbu2cy-23-ts-c5-c6 2i-ptbu2cy-23-ts-c5-c6-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1805.49783639; Eh
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