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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /Relaxed_PES_Scans/4-tertbutoxybenzylium OtBu_Benzylium_Coarse_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -503.19198901; Eh | ||||
5-May-2021 | /Relaxed_PES_Scans/4-isopropoxybenzylium OiPr_Fine_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -463.78469827; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOtBu_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.09023512; 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/DFT pOtBu_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -503.19247584; 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/DFT Benzylium_OH_Isopropylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -463.85176183; 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/DFT Ethylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -78.59291371; Eh | ||||
5-May-2021 | /Proton_Transfer_Transition_States/DLPNO-CCSDT pOiPr_Ei_TS_CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -460.98876329; Eh |
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