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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-orcasp 3g-ptbu2cy-14-ts-t1-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1729.25299408; Eh
thumbnail.jpeg26-Jan-2025/3d-pcpt3/3d-pcpt3-17-ts-t2-t3/3d-pcpt3-17-ts-t2-t3-orcasp 3d-pcpt3-17-ts-t2-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1842.34467647; Eh
thumbnail.jpeg26-Jan-2025/3r-xphos/3r-xphos-35-ts-ya-c1/3r-xphos-35-ts-ya-c1-orcasp 3r-xphos-35-ts-ya-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2462.97755304; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-73-ts-t4ob-t5ob/3x-tbubrettphos-73-ts-t4ob-t5ob-opt 3x-tbubrettphos-73-ts-t4ob-t5ob-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2539.90507817; Eh
thumbnail.jpeg26-Jan-2025/3aa-adbrettphos/3aa-adbrettphos-33-ts-rxt-ya/3aa-adbrettphos-33-ts-rxt-ya-opt 3aa-adbrettphos-33-ts-rxt-ya-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-3003.56490225; Eh
thumbnail.jpeg26-Jan-2025/3w-tbuxphos/3w-tbuxphos-69-t4-boh3/3w-tbuxphos-69-t4-boh3-opt 3w-tbuxphos-69-t4-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2387.61188941; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-17-ts-t2-t3/9a-cbujohnphos-17-ts-t2-t3-orcasp 9a-cbujohnphos-17-ts-t2-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2029.88782680; Eh
thumbnail.jpeg26-Jan-2025/3u-tbumephos/3u-tbumephos-14-ts-t1-t2/3u-tbumephos-14-ts-t1-t2-orcasp 3u-tbumephos-14-ts-t1-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1995.19270476; Eh
thumbnail.jpeg26-Jan-2025/3h-ptbu3/3h-ptbu3-25-ts-t5-t6/3h-ptbu3-25-ts-t5-t6-orcasp 3h-ptbu3-25-ts-t5-t6-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1728.30507089; Eh
thumbnail.jpeg26-Jan-2025/9d-mejohnphos/9d-mejohnphos-18-t3-boh3/9d-mejohnphos-18-t3-boh3-orcasp 9d-mejohnphos-18-t3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1797.28977694; Eh
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