Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_16 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37402035; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_14 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37404080; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_13 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37489282; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_9 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39748169; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_8 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39936818; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_73 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38095796; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_69 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37395989; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_71 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37126866; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_70 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38222564; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_72 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37358955; Eh |
Results 91-100 of 140 (Search time: 0.002 seconds).