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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 pOtBu_Ei_TS_CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.05513959; 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 | /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 | /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 | /Proton_Transfer_Transition_States/DFT 4-ethoxybenzylium_Intramolecular_Elimination_TS | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -424.47609786; Eh | |||
 | 5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -707.86673702; 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/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 | /Benzylium/DFT pOiPr_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -463.87550877; Eh |
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