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Browsing by Subject Opioids

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Showing results 1 to 20 of 101  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT AcetylFentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-994.85985082; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Alfentanil_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1365.95823991; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT betaOH_thiofentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1429.39831638; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Carfentanil_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1260.61447378; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT cis_Isofentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1033.89872797; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Crotonylfentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1071.77660900; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Fentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1033.91006868; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Furanylfentanyl_AmideNprotIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization; Geometry optimization Minimum; Single pointDFTdef2-TZVPP; def2/J-1190.21324484587853; -1190.22124917972633; -1183.36420135132721; Eh; Eh; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/CCSDT Sufentanil_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-1507.46328698; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq AcetylFentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1001.07770443; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Alfentanil_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1374.07173786; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq betaOH_thiofentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1436.37708851; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Carfentanil_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1268.25888134; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq cis_Isofentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1040.36545391; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Crotonylfentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1078.46769030; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Cyclopropylfentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1078.45758498; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Fentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle point MinimumDFTdef2-TZVPP; def2/J-1040.39836864; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Furanylfentanyl_AmideNprotIeritano, ChristianOrca; 6.0.1; RELEASEGeometry optimization; Geometry optimization Minimum; Single pointDFTdef2-TZVPP; def2/J-1190.21324484587853; -1190.22124917972633; -1183.36420135132721; Eh; Eh; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/DFT_OptFreq Sufentanil_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASEGeometry optimization MinimumDFTdef2-TZVPP; def2/J-1514.93783969; Eh
thumbnail.jpeg12-Jun-2025/Bare_ion/Amide-N-prot/TDDFT_VGFC AcetylFentanyl_AmideNprotIeritano, ChristianOrca; 5.0.4; RELEASESingle pointTDDFTdef2-TZVPP-1001.07871205; Eh
Showing results 1 to 20 of 101  next >