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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-40-ts-t2-p1/3t-tbujohnphos-40-ts-t2-p1-opt 3t-tbujohnphos-40-ts-t2-p1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-3076.10669523; Eh
thumbnail.jpeg26-Jan-2025/3m-cyjohnphos/3m-cyjohnphos-33-ts-rxt-ya/3m-cyjohnphos-33-ts-rxt-ya-opt 3m-cyjohnphos-33-ts-rxt-ya-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2112.72905554; Eh
thumbnail.jpeg26-Jan-2025/9e-pcbu3/9e-pcbu3-02-ts-rxt-c1/9e-pcbu3-02-ts-rxt-c1-opt 9e-pcbu3-02-ts-rxt-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1650.19591659; Eh
thumbnail.jpeg5-May-2025/3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6cne07_ts_ec2_ec3Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2358.19634311; Eh
thumbnail.jpeg5-May-2025/3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-orcasp 3t_tbujohnphos_6cne15_ts_et1_et2Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2281.88976201; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-02-ts-rxt-c1/3g-ptbu2cy-02-ts-rxt-c1-orcasp 3g-ptbu2cy-02-ts-rxt-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1729.24967891; Eh
thumbnail.jpeg26-Jan-2025/3w-tbuxphos/3w-tbuxphos-34-ya/3w-tbuxphos-34-ya-orcasp 3w-tbuxphos-34-ya-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2308.61960884; Eh
thumbnail.jpeg26-Jan-2025/3e-pcy3/3e-pcy3-11-c4/3e-pcy3-11-c4-orcasp 3e-pcy3-11-c4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1707.97787463; Eh
thumbnail.jpeg26-Jan-2025/9d-mejohnphos/9d-mejohnphos-20-ts-t3-t4/9d-mejohnphos-20-ts-t3-t4-opt 9d-mejohnphos-20-ts-t3-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1547.02672987; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-54-cw-ref/3t-tbujohnphos-54-cw-ref-opt 3t-tbujohnphos-54-cw-ref-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1473.59334983; Eh
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