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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-16-t2-h2o/3s-brettphos-16-t2-h2o-orcasp 3s-brettphos-16-t2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2767.72235970; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-18-t3-boh3/3s-brettphos-18-t3-boh3-orcasp 3s-brettphos-18-t3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2767.72904274; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-15-t2/3s-brettphos-15-t2-orcasp 3s-brettphos-15-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2691.46149679; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-opt 3s-brettphos-14-ts-t1-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2694.46833363; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-opt 3s-brettphos-12-ts-rxt-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2694.46543964; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-13-t1/3s-brettphos-13-t1-opt 3s-brettphos-13-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2694.48458925; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-11-c4/3s-brettphos-11-c4-opt 3s-brettphos-11-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2518.73204185; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-12-ts-rxt-t1/3s-brettphos-12-ts-rxt-t1-orcasp 3s-brettphos-12-ts-rxt-t1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2691.43140214; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-14-ts-t1-t2/3s-brettphos-14-ts-t1-t2-orcasp 3s-brettphos-14-ts-t1-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2691.43029015; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-10-ts-c3-c4/3s-brettphos-10-ts-c3-c4-orcasp 3s-brettphos-10-ts-c3-c4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2515.74844299; Eh
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