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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF7_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -782.04790311; -782.04792673; -782.04790303; -782.04783994; -782.04776374; -782.04775353; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF70_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -782.04509074; -782.04511855; -782.04511054; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF83 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9445263; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas 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) | -783.9429315; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas 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) | -783.9441266; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF1 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.0998867; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF9 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9430949; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF85_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 | - | -782.04734624; -782.04730589; -782.04719166; -782.04717455; -782.04717556; -782.04714851; -782.04713302; -782.04711193; -782.04710200; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF86_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 | DFT | - | -782.04983751; -782.04984377; -782.04976667; -782.04973530; -782.04959384; -782.04957902; -782.04956952; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF9_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 | DFT | - | -782.04691274; -782.04690840; -782.04691849; -782.04692022; -782.04692437; -782.04692834; -782.04692609; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
Results 400191-400200 of 402373 (Search time: 0.216 seconds).
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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
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