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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_pentabpy_Tcorr | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization | U-DFT | def2-TZVP | -683.5304229162; Eh | |||
 | 1-Jun-2020 | /w_cn5_oh_oh2 PBE0_S_pentabpy | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization TS | U-DFT | def2-TZVP | -683.5251199743; Eh | |||
 | 1-Jun-2020 | /w_cn5_oh_oh PBE_T_distorted | Mariusz, Radon | TURBOMOLE; 7.4.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -683.1434454497; Eh |
Results 11-13 of 13 (Search time: 0.0 seconds).
Discover
Program name
- 13 TURBOMOLE
Calculation type