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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -668.82060580; Eh | |||
![]() | 5-May-2021 | /Benzylium/DLPNO-CCSDT pOtBu_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.09023468; 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 pOEt_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55231322; 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/DFT Benzylium_OH_Isopropylene_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85139431; Eh | |||
![]() | 5-May-2021 | /Proton_Transfer_Transition_States/DLPNO-CCSDT pOEt_Ei_TS_CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.91379841; Eh | |||
![]() | 5-May-2021 | /Pyridine Pyridine_-_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -248.29667074; Eh | |||
![]() | 5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -707.87410317; Eh | |||
![]() | 5-May-2021 | /Benzylium/DFT pOtBu_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.19247584; Eh |
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