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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/DFT 4-tertbutoxybenzylium_Ei_TS | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization TS | - | def2-TZVPP | -503.15039372; Eh | ||||
18-Sep-2019 | /Profile_1 step_B | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZP; DZP; SZ | -34.78387269; Eh | ||||
5-May-2021 | /Proton_Transfer_Transition_States/DFT 4-isopropoxybenzylium_Ei_TS | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization TS | - | def2-TZVPP | -463.81761230; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1730.06005243; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_1mer_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1535.72559136; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_1mer_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1535.75122290; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_TS | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -1924.55823921; Eh | ||||
31-May-2022 | /Catalytic_cycle/MgMg TS1_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -2461.27111608; Eh | ||||
31-May-2022 | /Catalytic_cycle/MgMg TS2_MgMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -2649.74842584; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg TS3b_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization TS | DFT | def2-SVP | -4229.03723385; Eh |
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