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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1/9a-cbujohnphos-12-ts-rxt-t1-opt 9a-cbujohnphos-12-ts-rxt-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1955.71931766; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4/9a-cbujohnphos-10-ts-c3-c4-opt 9a-cbujohnphos-10-ts-c3-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1779.98123727; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2/9a-cbujohnphos-14-ts-t1-t2-opt 9a-cbujohnphos-14-ts-t1-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1955.72426935; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-11-c4/9a-cbujohnphos-11-c4-opt 9a-cbujohnphos-11-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1780.00309949; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-13-t1/9a-cbujohnphos-13-t1-opt 9a-cbujohnphos-13-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1955.74049760; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1/9a-cbujohnphos-12-ts-rxt-t1-orcasp 9a-cbujohnphos-12-ts-rxt-t1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1953.62376261; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4/9a-cbujohnphos-10-ts-c3-c4-orcasp 9a-cbujohnphos-10-ts-c3-c4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1777.94225501; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-11-c4/9a-cbujohnphos-11-c4-orcasp 9a-cbujohnphos-11-c4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1777.96483426; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-13-t1/9a-cbujohnphos-13-t1-orcasp 9a-cbujohnphos-13-t1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1953.63353222; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3/9a-cbujohnphos-07-ts-c2-c3-opt 9a-cbujohnphos-07-ts-c2-c3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2032.08584019; Eh
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