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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2023 | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_83 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1341.37883576; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_1mer_1R_keto | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1535.76271673; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_15 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1341.36207334; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_23 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1341.36173127; Eh |
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- 4 Orca