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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF86 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.6409541; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF85 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.6372958; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF86_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | cpcm | -1010.15022821; -1010.15012516; -1010.15001151; -1010.15006504; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF81_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -1010.14513698; -1010.14512330; -1010.14513302; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF20 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5501303; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF21 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5501072; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF22 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5501482; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF2 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5508944; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF20_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.04911597; -1010.04903756; -1010.04900710; -1010.04911747; -1010.04934001; -1010.04944722; -1010.04947506; -1010.04944795; -1010.04947831; -1010.04947026; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF19_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.04854369; -1010.04851953; -1010.04855475; -1010.04859574; -1010.04860652; -1010.04863557; -1010.04860258; -1010.04856626; -1010.04856282; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
Results 400951-400960 of 402241 (Search time: 0.224 seconds).
Discover
Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
- next >