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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 |
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