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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Oct-2016/Fe13/Fe13F24 Corresponding_orbitalsBandeira, NunoOrca; 3.0.3; RELEASESingle pointDFTSVP; SVP/J-
thumbnail.jpeg21-Oct-2016/Fe13/Fe13_oxo_CF3CO2(-) Corresponding_orbitalsBandeira, NunoOrca; 3.0.3; RELEASESingle pointDFTSVP; SVP/J-
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/2_butanol TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.55252750; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/2_butanol Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62457220; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/2_butanol CarbonateGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.76439232; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/CarbonTetraChloride TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.51413400; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/CarbonTetraChloride Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62342471; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/BenzylAlcohol TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.54982881; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/BenzylAlcohol Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62294795; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/Butanone TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.53934013; Eh
Results 1-10 of 89 (Search time: 0.001 seconds).