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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOEt_BP_2Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-668.82060580; Eh
thumbnail.jpeg5-May-2021/Benzylium/DLPNO-CCSDT pOtBu_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-500.09023468; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOiPr_Benzylium_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-424.55234150; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOEt_Benzylium_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-424.55231322; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_4Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-461.02445068; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_3Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.85139431; Eh
thumbnail.jpeg5-May-2021/Proton_Transfer_Transition_States/DLPNO-CCSDT pOEt_Ei_TS_CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-421.91379841; Eh
thumbnail.jpeg5-May-2021/Pyridine Pyridine_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-248.29667074; Eh
thumbnail.jpeg5-May-2021/Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_1Ieritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-707.87410317; Eh
thumbnail.jpeg5-May-2021/Benzylium/DFT pOtBu_Benzylium_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.19247584; Eh
Results 1-10 of 77 (Search time: 0.001 seconds).