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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_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_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_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_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_17 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36076101; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_22 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35423696; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_19 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35334951; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_18 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36236134; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_12 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36530618; Eh |
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- 305 Silver
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- 140 DLPNO-CCSD(T)