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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/o_Nitrotoluene TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.53813067; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/o_Nitrotoluene CarbonateGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.76486890; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/Pyridine TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.53692665; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/Pyridine CarbonateGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.76523336; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/Tetrahydrofuran Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62601357; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/p_Isopropyltoluene Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62234473; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/p_Isopropyltoluene TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.51333482; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/p_Isopropyltoluene CarbonateGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.76128413; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/p_Xylene TS_Peroxo_BreakGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.51382600; Eh
thumbnail.jpeg18-Feb-2021/ORCA_DLPNO/p_Xylene Reactive_ComplexGaray Ruiz, DiegoOrca; 4.0.1.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVP; AutoAux-666.62257142; Eh
Results 1-10 of 87 (Search time: 0.003 seconds).