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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_57 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35105394; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_51 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36975914; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_47 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35687803; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_50 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35736831; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_49 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.34907776; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_45 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35996827; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_44 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36702066; 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_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_3 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35800186; Eh |
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- 305 Silver
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- 140 DLPNO-CCSD(T)