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Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 of 3208
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-opt 3h_ptbu3_6cne19_et3_bpinohSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2056.45867241; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-orcasp 3h_ptbu3_6cne19_et3_bpinohSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2054.21764095; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-opt 3h_ptbu3_6ome01_rxtSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1768.18258371; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-orcasp 3h_ptbu3_6ome01_rxtSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1766.30833798; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-opt 3h_ptbu3_6ome02_ts_rxt_c1Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1768.15956903; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-orcasp 3h_ptbu3_6ome02_ts_rxt_c1Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1766.28001428; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-opt 3h_ptbu3_6ome03_c1Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1768.16026264; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-orcasp 3h_ptbu3_6ome03_c1Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1766.27783884; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-opt 3h_ptbu3_6ome04_ts_c1_c2Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1768.15826681; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-orcasp 3h_ptbu3_6ome04_ts_c1_c2Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1766.26930691; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-opt 3h_ptbu3_6ome05_c2Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1768.21707682; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-orcasp 3h_ptbu3_6ome05_c2Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1766.34133531; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-opt 3h_ptbu3_6ome06_c2_h2oSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1844.52284848; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-orcasp 3h_ptbu3_6ome06_c2_h2oSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1842.60186401; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-opt 3h_ptbu3_6ome07_ts_c2_c3Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1844.51510204; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-orcasp 3h_ptbu3_6ome07_ts_c2_c3Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1842.58949508; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-opt 3h_ptbu3_6ome08_c3_boh3Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1844.52128815; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-orcasp 3h_ptbu3_6ome08_c3_boh3Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1842.59592955; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-opt 3h_ptbu3_6ome09_c3Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1592.46080737; Eh
thumbnail.jpeg5-May-2025/3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-orcasp 3h_ptbu3_6ome09_c3Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1590.65427913; Eh
Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 of 3208
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