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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/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_keto | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1730.19611264; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1730.19530038; 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 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_1mer_1R_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1535.72102875; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_keto | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1730.20548263; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_enol | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1730.19565182; Eh | |||
 | 9-Jan-2023 | /Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1S_keto | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1535.79720256; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_77 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37666672; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_76 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37631637; Eh | |||
 | 9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_75 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.36212732; Eh |
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