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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-14-ts-t1-t2/3l-phdavephos-14-ts-t1-t2-orcasp 3l-phdavephos-14-ts-t1-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2236.81985608; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-orcasp 3l-phdavephos-15-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2236.85450465; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-orcasp 3l-phdavephos-13-t1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2236.83295380; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-opt 3l-phdavephos-10-ts-c3-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2063.49039862; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-08-c3-boh3/3l-phdavephos-08-c3-boh3-opt 3l-phdavephos-08-c3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2315.60904607; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-11-c4/3l-phdavephos-11-c4-opt 3l-phdavephos-11-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2063.51513073; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-09-c3/3l-phdavephos-09-c3-opt 3l-phdavephos-09-c3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2063.54066022; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-07-ts-c2-c3/3l-phdavephos-07-ts-c2-c3-orcasp 3l-phdavephos-07-ts-c2-c3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2313.13065948; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-10-ts-c3-c4/3l-phdavephos-10-ts-c3-c4-orcasp 3l-phdavephos-10-ts-c3-c4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2061.13997438; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-08-c3-boh3/3l-phdavephos-08-c3-boh3-orcasp 3l-phdavephos-08-c3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2313.14362192; Eh
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