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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/DLPNO-CCSDT Humulone_Ag_cisKeto_35 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38904279; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_18 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39456747; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_17 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39307384; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_12 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39726265; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_10 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37235110; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_50 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37992099; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_47 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39083727; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_49 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38120700; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_44 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38253445; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_33 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38806882; Eh |
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- 140 Tautomerism