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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/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 | /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 | /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 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02386047; Eh | ||||
5-May-2021 | /Alkenes/DLPNO-CCSDT Ethylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -78.06656211; Eh | ||||
5-May-2021 | /Alcohols Benzyl_Alcohol_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.89504514; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOiPr_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.04452565; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.96963227; Eh |
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- 443 Orca