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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Mar-2023 | CBC_Ag_Iso1_103 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.69472809; Eh | |||
 | 15-Mar-2023 | CBC_Ag_Iso1_105 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.69772706; Eh | |||
 | 15-Mar-2023 | CBG_2029 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03745174; Eh | |||
 | 15-Mar-2023 | CBG_489 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03101812; Eh | |||
 | 15-Mar-2023 | CBG_607 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03268691; Eh | |||
 | 15-Mar-2023 | CBG_337 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03426889; Eh | |||
 | 15-Mar-2023 | CBG_52 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03494351; Eh | |||
 | 15-Mar-2023 | CBG_27 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03409226; Eh | |||
 | 15-Mar-2023 | CBG_4 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03481119; Eh | |||
 | 15-Mar-2023 | CBG_1 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -970.03396289; Eh |
Results 1-10 of 473 (Search time: 0.001 seconds).
Discover
Subject
- 473 THC
Method
- 238 DLPNO-CCSD(T)