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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /Proton_Transfer_Transition_States/DFT 4-tertbutoxybenzylium_Ei_TS | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization TS | - | def2-TZVPP | -503.15039372; Eh | ||||
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 | /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 | /Benzylpyridinium/DFT pOiPr_BP_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -712.23851288; Eh | ||||
5-May-2021 | /Benzylpyridinium/DFT pOEt_BP_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -672.91555966; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOiPr_Benzylium_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.99157295; 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_Isopropylene_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85139431; Eh | ||||
5-May-2021 | /Carbocations/DLPNO-CCSDT tert-butylium | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -156.50471503; Eh | ||||
5-May-2021 | /Carbocations/DFT Isopropylium | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -118.21737916; Eh |
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