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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-39-t2-lig/3j-iprjohnphos-39-t2-lig-orcasp 3j-iprjohnphos-39-t2-lig-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2916.27886737; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-37-yb/3j-iprjohnphos-37-yb-orcasp 3j-iprjohnphos-37-yb-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1953.96571851; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-opt 3j-iprjohnphos-25-ts-t5-t6-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1956.01363888; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-36-ts-rxt-yb/3j-iprjohnphos-36-ts-rxt-yb-opt 3j-iprjohnphos-36-ts-rxt-yb-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1956.01238120; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-35-ts-ya-c1/3j-iprjohnphos-35-ts-ya-c1-opt 3j-iprjohnphos-35-ts-ya-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1879.70292697; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-33-ts-rxt-ya/3j-iprjohnphos-33-ts-rxt-ya-opt 3j-iprjohnphos-33-ts-rxt-ya-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1879.70598298; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-34-ya/3j-iprjohnphos-34-ya-opt 3j-iprjohnphos-34-ya-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1879.72138275; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-orcasp 3j-iprjohnphos-25-ts-t5-t6-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1953.93718525; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-33-ts-rxt-ya/3j-iprjohnphos-33-ts-rxt-ya-orcasp 3j-iprjohnphos-33-ts-rxt-ya-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1877.68349870; Eh
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-35-ts-ya-c1/3j-iprjohnphos-35-ts-ya-c1-orcasp 3j-iprjohnphos-35-ts-ya-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1877.67009270; Eh
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