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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Jul-2022/fDavies_Ph fDavies_Ph_TA_TS1Guo, WentaoGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPGENECP-14577.8430934; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=CF3 LS_para_CF3_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-10694.6970226; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCBH3/R2=OH LS_para_OH_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP GEN-2784.42928563; Eh
Login required20-Jul-2022/DFT/R1=OEt/L2=NCSe/R2=Me LS_para_Me_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-9801.14591919; Eh
Login required20-Jul-2022/DFT/R1=OBu/L2=NCS LS_no_substitutedNavarro, LaiaGaussian; 16; ES64L-G16RevB.01Single point MinimumUTPSShDEF2TZVP-3752.00880827; Eh
Login required13-Jun-2022/Electronic_structure/DFs COF-Co_quartet_B3LYPOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPDEF2TZVP DEF2SVP GEN-2528.85785082; Eh
Login required13-Jun-2022/Electronic_structure COF-Co_doublet_M06-LOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumUM06LDEF2TZVP DEF2SVP GEN-2528.58873168; Eh
Login required1-Jul-2022/Ligands 1dOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G** 6-31+G* GEN-915.855778020; Eh
Login required1-Jul-2022/Ligands 1aOrtuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM062X6-31G** 6-31+G* GEN-1084.25975238; Eh
thumbnail.jpeg20-Jul-2022/Bach_iPr_system Bach_iPr_CA_TS1Guo, WentaoGaussian; 16; ES64L-G16RevC.01Single point MinimumUB3LYPGENECP-4320.06127371; Eh
Results 71-80 of 110 (Search time: 0.002 seconds).