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 | DBU_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.12935554; Eh | ||||
24-Jul-2023 | DBUH+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.62180433; Eh | ||||
24-Jul-2023 | 4_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.59503661; Eh | ||||
24-Jul-2023 | butene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -156.87939404; Eh | ||||
24-Jul-2023 | 4_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.37273609; Eh | ||||
24-Jul-2023 | H-_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.62131075; Eh | ||||
24-Jul-2023 | F-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.58814107; Eh | ||||
24-Jul-2023 | H-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.44561699; Eh | ||||
24-Jul-2023 | DBUH+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.62180516; Eh | ||||
24-Jul-2023 | DBU_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.12939917; Eh |
Results 1-10 of 60 (Search time: 0.001 seconds).