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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-09-c3/3v-tbudavephos-09-c3-opt 3v-tbudavephos-09-c3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1916.16324351; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-07-ts-c2-c3/3v-tbudavephos-07-ts-c2-c3-orcasp 3v-tbudavephos-07-ts-c2-c3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2165.85359689; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-06-c2-h2o/3v-tbudavephos-06-c2-h2o-orcasp 3v-tbudavephos-06-c2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2165.86757676; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-08-c3-boh3/3v-tbudavephos-08-c3-boh3-orcasp 3v-tbudavephos-08-c3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2165.86381153; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-09-c3/3v-tbudavephos-09-c3-orcasp 3v-tbudavephos-09-c3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1913.92527658; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-opt 3v-tbudavephos-02-ts-rxt-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2091.85734863; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-04-ts-c1-c2/3v-tbudavephos-04-ts-c1-c2-opt 3v-tbudavephos-04-ts-c1-c2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2091.85963170; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-05-c2/3v-tbudavephos-05-c2-opt 3v-tbudavephos-05-c2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2091.92059378; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-03-c1/3v-tbudavephos-03-c1-opt 3v-tbudavephos-03-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2091.86636445; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-orcasp 3v-tbudavephos-02-ts-rxt-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2089.54622172; Eh
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