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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-orcasp 3b-potol3-01-rxt-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1990.50571885; Eh
thumbnail.jpeg26-Jan-2025/3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-orcasp 3b-potol3-03-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1990.48417605; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-opt 3aa-adbrettphos-36-ts-rxt-yb-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-3079.86358132; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-opt 3aa-adbrettphos-38-ts-yb-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-3079.84903204; Eh
thumbnail.jpeg26-Jan-2025/3b-potol3/3b-potol3-00-lpdoh2/3b-potol3-00-lpdoh2-opt 3b-potol3-00-lpdoh2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2863.55715867; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-opt 3aa-adbrettphos-37-yb-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-3079.89562140; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-opt 3aa-adbrettphos-99-lig-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2163.33687920; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-orcasp 3aa-adbrettphos-38-ts-yb-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-TZVPP/C-3076.35549037; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-36-ts-rxt-yb/3aa-adbrettphos-36-ts-rxt-yb-orcasp 3aa-adbrettphos-36-ts-rxt-yb-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-3076.36884911; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-37-yb/3aa-adbrettphos-37-yb-orcasp 3aa-adbrettphos-37-yb-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-3076.39903016; Eh
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