Browsing by Author Ser, Cher Tian

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-opt 9e-pcbu3-18-t3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1726.53708747; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-orcasp 9e-pcbu3-18-t3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1724.74418192; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-19-t3 9e-pcbu3-19-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1474.47059396; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-19-t3 9e-pcbu3-19-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1472.81864033; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-19-t3/9e-pcbu3-19-t3-opt 9e-pcbu3-19-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1474.47059396; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-19-t3/9e-pcbu3-19-t3-orcasp 9e-pcbu3-19-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1472.81864033; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1474.45284212; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1472.78390152; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-20-ts-t3-t4/9e-pcbu3-20-ts-t3-t4-opt 9e-pcbu3-20-ts-t3-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1474.45284212; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-20-ts-t3-t4/9e-pcbu3-20-ts-t3-t4-orcasp 9e-pcbu3-20-ts-t3-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1472.78390152; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1474.48478658; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-21-t4 9e-pcbu3-21-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1472.81817035; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-21-t4/9e-pcbu3-21-t4-opt 9e-pcbu3-21-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1474.48478658; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-21-t4/9e-pcbu3-21-t4-orcasp 9e-pcbu3-21-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1472.81817035; Eh
thumbnail.jpeg7-Aug-2024/9e-pcbu3/9e-pcbu3-39-t2-lig 9e-pcbu3-39-t2-lig-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2460.24742828; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-39-t2-lig 9e-pcbu3-39-t2-lig-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2457.81775136; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-39-t2-lig/9e-pcbu3-39-t2-lig-opt 9e-pcbu3-39-t2-lig-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2460.24742828; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-39-t2-lig/9e-pcbu3-39-t2-lig-orcasp 9e-pcbu3-39-t2-lig-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2457.81775136; Eh
thumbnail.jpeg7-Aug-2024/9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2460.22363275; Eh
thumbnail.jpeg6-Aug-2024/9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2457.79391350; Eh