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_29 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39988497; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_30 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39147612; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_23 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39385727; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_11 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38263475; 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_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_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_38 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.38497128; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DLPNO-CCSDT Humulone_Ag_cisKeto_31 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1333.39760027; 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 |
Results 131-140 of 140 (Search time: 0.001 seconds).