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 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.96963227; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.96963416; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02455876; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02385791; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02386047; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_4 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02445068; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isoproylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02320464; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.07897760; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.07811224; Eh | |||
![]() | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_tert_butylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.07805081; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOEt_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55231322; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOEt_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55092588; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOEt_Benzylium_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55234150; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOiPr_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.87550877; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOiPr_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.87000923; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOiPr_Benzylium_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55234150; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOtBu_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.19246378; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOtBu_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.19247584; Eh | |||
![]() | 5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.99157276; Eh | |||
![]() | 5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.98928360; Eh |