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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-ethoxybenzylium 4-ethyoxybenzylium_-_Coarse_PES_Scan | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.55228638; 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 | /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 | /Benzylpyridinium/DFT pOiPr_BP_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -712.23220983; Eh | ||||
5-May-2021 | /Benzylpyridinium/DFT pOEt_BP_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -672.91782341; 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 | ||||
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/DFT Benzylium_OH_Isopropylene_4 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.85168624; Eh | ||||
5-May-2021 | /Alcohols Benzyl_Alcohol_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -345.92025710; Eh |
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