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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_22 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39301281; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_64 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37503816; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_61 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38333610; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_53 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38128659; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_42 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37993840; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_19 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39109203; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_68 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37170594; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_67 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37162136; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_63 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37325242; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_60 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38260973; Eh |
Results 131-140 of 168 (Search time: 0.002 seconds).