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. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | 4_H-_at_phos_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1368.20425154; Eh | ||||
24-Jul-2023 | PBu3H+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -813.98120439; Eh | ||||
24-Jul-2023 | 4_deprot_Bu_alpha_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.07473043; Eh | ||||
24-Jul-2023 | 4_Bu_beta_elim_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1210.20509861; Eh | ||||
24-Jul-2023 | PBu3_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -813.52384787; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos2_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.06395759; Eh | ||||
24-Jul-2023 | 4_deprot_Me_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.05242968; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos4_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.11068763; Eh | ||||
24-Jul-2023 | 4_DHP-pos4_ylidene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -553.49478677; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos3_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.05475633; Eh |
Results 21-30 of 30 (Search time: 0.001 seconds).
Discover
Subject
Method
- 30 DFT