Browsing by Author Ieritano, Christian
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 5-May-2021 | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -345.56018621; Eh | |||
![]() | 5-May-2021 | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.52851270; Eh | |||
![]() | 5-May-2021 | /Alcohols Benzyl_Alcohol_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -345.92025710; Eh | |||
![]() | 5-May-2021 | /Alcohols Benzyl_Alcohol_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.89504514; Eh | |||
![]() | 5-May-2021 | /Alkenes/DFT Ethylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -78.59291371; Eh | |||
![]() | 5-May-2021 | /Alkenes/DFT Isopropylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -117.91574454; Eh | |||
![]() | 5-May-2021 | /Alkenes/DFT tert-butylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -117.91574454; Eh | |||
![]() | 5-May-2021 | /Alkenes/DLPNO-CCSDT Ethylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -78.06656211; Eh | |||
![]() | 5-May-2021 | /Alkenes/DLPNO-CCSDT Isopropylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -117.12003951; Eh | |||
![]() | 5-May-2021 | /Alkenes/DLPNO-CCSDT tert-butylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -156.17312688; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.52634638; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.52638097; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -463.85176183; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85139776; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85139431; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isopropylene_4 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85168624; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Isoproylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85047846; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.17705085; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_t_butylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.17633408; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_tert_butylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.17536615; Eh |