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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/water CONF77_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -782.16238330; -782.16239697; -782.16241139; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF79_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -782.16355304; -782.16352646; -782.16355122; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF80_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -782.16263871; -782.16266570; -782.16266828; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF93_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 | cpcm | -782.16668378; -782.16679013; -782.16690976; -782.16729353; -782.16748848; -782.16750759; -782.16758226; -782.16750856; -782.16756604; -782.16755589; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF95 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -784.054378; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF101 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9427385; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF102 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9429321; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF100 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9431535; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF10 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9447775; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF10_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 | DFT | - | -782.04832322; -782.04830714; -782.04828955; -782.04827487; -782.04824855; -782.04823145; -782.04823453; -782.04824255; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
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- 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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