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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.96963227; Eh
thumbnail.jpeg5-May-2021/Alkenes/DLPNO-CCSDT IsopropyleneIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-117.12003951; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOiPr_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.03790975; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOiPr_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.04452565; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.02385791; Eh
thumbnail.jpeg5-May-2021/Carbocations/DLPNO-CCSDT IsopropyliumIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-117.42879288; Eh
thumbnail.jpeg5-May-2021/Alkenes/DLPNO-CCSDT tert-butyleneIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-156.17312688; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Neutral_IPA/DLPNO-CCSDT IPAIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-193.20269917; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_2merIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-386.76474828; Eh
thumbnail.jpeg9-Jan-2023/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_3merIeritano, ChristianOrca; 5.0.2; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-579.99675930; Eh
Results 31-40 of 710 (Search time: 0.001 seconds).