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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_cis_keto/DFT Humulone_Ag_cisKeto_52 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.37413969; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_67 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.19920030; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_66 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.28775987; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_64 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.17599964; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_61 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.00791031; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_60 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.05286682; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_56 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.30629474; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_53 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.32006035; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_69 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.26741384; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_65 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.38192901; Eh |
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- 305 Silver
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- 140 DLPNO-CCSD(T)