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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-75-t5ob/3x-tbubrettphos-75-t5ob-opt 3x-tbubrettphos-75-t5ob-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2154.75510887; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2228.62245079; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-76-t5ob-1h2o/3x-tbubrettphos-76-t5ob-1h2o-orcasp 3x-tbubrettphos-76-t5ob-1h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2228.67846663; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-78-t6ob/3x-tbubrettphos-78-t6ob-orcasp 3x-tbubrettphos-78-t6ob-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2228.67617594; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-75-t5ob/3x-tbubrettphos-75-t5ob-orcasp 3x-tbubrettphos-75-t5ob-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2152.39742514; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-opt 3x-tbubrettphos-71-ts-t4ob-t4-6mps-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2692.50643451; 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-2025/3x-tbubrettphos/3x-tbubrettphos-72-t4-boh3h2o/3x-tbubrettphos-72-t4-boh3h2o-opt 3x-tbubrettphos-72-t4-boh3h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2692.53206610; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-74-t5ob-rh/3x-tbubrettphos-74-t5ob-rh-opt 3x-tbubrettphos-74-t5ob-rh-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2539.92223017; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-71-ts-t4ob-t4-6mps/3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcasp 3x-tbubrettphos-71-ts-t4ob-t4-6mps-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2689.55540344; Eh
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