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_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 | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_52 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38258526; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_43 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37991078; 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 | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_26 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39813970; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_62 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38003610; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_57 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37687043; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_54 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.37786914; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_45 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39889475; Eh |
Results 111-120 of 140 (Search time: 0.001 seconds).