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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_42 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36393773; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_54 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.26186413; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_43 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35173595; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_38 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.34827489; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_3 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35800186; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_35 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35397843; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_33 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35768955; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_31 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36266537; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_30 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35780080; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_29 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36787293; Eh |
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