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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-opt 3g-ptbu2cy-24-t5-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1807.45374576; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-23-ts-c5-c6/3g-ptbu2cy-23-ts-c5-c6-orcasp 3g-ptbu2cy-23-ts-c5-c6-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1805.49783639; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-orcasp 3g-ptbu2cy-20-ts-t3-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1553.58127380; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-22-c5/3g-ptbu2cy-22-c5-orcasp 3g-ptbu2cy-22-c5-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1805.54805521; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-orcasp 3g-ptbu2cy-24-t5-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1805.52123798; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-21-t4/3g-ptbu2cy-21-t4-orcasp 3g-ptbu2cy-21-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1553.61657593; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-opt 3g-ptbu2cy-17-ts-t2-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1807.44627038; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-16-t2-h2o/3g-ptbu2cy-16-t2-h2o-opt 3g-ptbu2cy-16-t2-h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1807.47414629; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-opt 3g-ptbu2cy-20-ts-t3-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1555.39386190; Eh
thumbnail.jpeg26-Jan-2025/3g-ptbu2cy/3g-ptbu2cy-18-t3-boh3/3g-ptbu2cy-18-t3-boh3-opt 3g-ptbu2cy-18-t3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1807.47691465; Eh
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