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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o/9a-cbujohnphos-06-c2-h2o-opt 9a-cbujohnphos-06-c2-h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2032.08883791; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-opt 9a-cbujohnphos-08-c3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2032.09352549; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-09-c3/9a-cbujohnphos-09-c3-opt 9a-cbujohnphos-09-c3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1780.02469913; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-07-ts-c2-c3/9a-cbujohnphos-07-ts-c2-c3-orcasp 9a-cbujohnphos-07-ts-c2-c3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2029.93665278; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o/9a-cbujohnphos-06-c2-h2o-orcasp 9a-cbujohnphos-06-c2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2029.94491839; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-08-c3-boh3/9a-cbujohnphos-08-c3-boh3-orcasp 9a-cbujohnphos-08-c3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2029.94471821; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-05-c2/9a-cbujohnphos-05-c2-orcasp 9a-cbujohnphos-05-c2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1953.68559724; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-09-c3/9a-cbujohnphos-09-c3-orcasp 9a-cbujohnphos-09-c3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1777.99703688; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-02-ts-rxt-c1/9a-cbujohnphos-02-ts-rxt-c1-opt 9a-cbujohnphos-02-ts-rxt-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1955.70949356; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2/9a-cbujohnphos-04-ts-c1-c2-opt 9a-cbujohnphos-04-ts-c1-c2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1955.72469228; Eh
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