Browsing by Author Ieritano, Christian

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-345.56018621; Eh
thumbnail.jpeg5-May-2021/4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-343.52851270; Eh
thumbnail.jpeg5-May-2021/Alcohols Benzyl_Alcohol_DFTIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-345.92025710; Eh
thumbnail.jpeg5-May-2021/Alcohols Benzyl_Alcohol_DLPNO-CCSDTIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-343.89504514; Eh
thumbnail.jpeg5-May-2021/Alkenes/DFT EthyleneIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-78.59291371; Eh
thumbnail.jpeg5-May-2021/Alkenes/DFT IsopropyleneIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-117.91574454; Eh
thumbnail.jpeg5-May-2021/Alkenes/DFT tert-butyleneIeritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-117.91574454; Eh
thumbnail.jpeg5-May-2021/Alkenes/DLPNO-CCSDT EthyleneIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-78.06656211; 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/Alkenes/DLPNO-CCSDT tert-butyleneIeritano, ChristianOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)def2-TZVPP; def2-TZVPP/C-156.17312688; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-424.52634638; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-424.52638097; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization-def2-TZVPP-463.85176183; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.85139776; 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/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_4Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.85168624; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isoproylene_5Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-463.85047846; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_1Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.17705085; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_2Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.17633408; Eh
thumbnail.jpeg5-May-2021/BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_tert_butylene_5Ieritano, ChristianOrca; 4.2.1; RELEASEGeometry optimization Minimum-def2-TZVPP-503.17536615; Eh