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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /Carbocations/DFT tert-butylium | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -157.56334314; 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 | /Alkenes/DFT Isopropylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -117.91574454; 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 | /Benzylpyridinium/DLPNO-CCSDT pOtBu_BP | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -746.91763534; Eh | ||||
5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -668.82379535; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_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_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55234150; Eh | ||||
5-May-2021 | /Benzylium/DFT pOEt_Benzylium_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -424.55234150; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_tert_butylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.07805081; Eh |
Results 41-50 of 77 (Search time: 0.001 seconds).
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