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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-19-t3/3t-tbujohnphos-19-t3-orcasp 3t-tbujohnphos-19-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1780.38427189; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-14-ts-t1-t2/3t-tbujohnphos-14-ts-t1-t2-opt 3t-tbujohnphos-14-ts-t1-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1958.15877026; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-17-ts-t2-t3/3t-tbujohnphos-17-ts-t2-t3-opt 3t-tbujohnphos-17-ts-t2-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2034.47009599; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-16-t2-h2o/3t-tbujohnphos-16-t2-h2o-opt 3t-tbujohnphos-16-t2-h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2034.49330713; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-15-t2/3t-tbujohnphos-15-t2-opt 3t-tbujohnphos-15-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1958.18817334; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-14-ts-t1-t2/3t-tbujohnphos-14-ts-t1-t2-orcasp 3t-tbujohnphos-14-ts-t1-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1956.01623623; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-17-ts-t2-t3/3t-tbujohnphos-17-ts-t2-t3-orcasp 3t-tbujohnphos-17-ts-t2-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2032.29185413; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-16-t2-h2o/3t-tbujohnphos-16-t2-h2o-orcasp 3t-tbujohnphos-16-t2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2032.30172999; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-15-t2/3t-tbujohnphos-15-t2-orcasp 3t-tbujohnphos-15-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1956.05248705; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-13-t1/3t-tbujohnphos-13-t1-orcasp 3t-tbujohnphos-13-t1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1956.03225979; Eh
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