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 | butene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -156.87939404; Eh | ||||
24-Jul-2023 | Me3Si+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -408.44515890; Eh | ||||
24-Jul-2023 | Me3Si+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -408.44516186; Eh | ||||
24-Jul-2023 | F-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.58814107; Eh | ||||
24-Jul-2023 | 4_F-_at_phos_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1467.40050049; Eh | ||||
24-Jul-2023 | 4_H-_at_phos_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1368.26944701; Eh | ||||
24-Jul-2023 | 4_H-_at_phos_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.20423922; Eh | ||||
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 | PBu3_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -813.52384317; Eh | ||||
24-Jul-2023 | PBu3_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -813.52384787; Eh |
Results 21-30 of 60 (Search time: 0.001 seconds).
Discover
Subject
Calculation type