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 | DBUH+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.62180433; Eh | ||||
24-Jul-2023 | Me3SiH_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24848153; Eh | ||||
24-Jul-2023 | 4_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.59500100; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1467.33917073; Eh | ||||
24-Jul-2023 | 4_H-_at_carbon_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.33841609; Eh | ||||
24-Jul-2023 | 4_H-_at_carbon_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1368.33839018; Eh | ||||
24-Jul-2023 | 4_deprot_Me_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.05241993; 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 | Me3Si+_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -408.35697242; Eh | ||||
24-Jul-2023 | Me3SiF_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38045719; Eh |
Results 41-50 of 60 (Search time: 0.001 seconds).
Discover
Subject
Calculation type