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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 CONF44_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -782.04661660; -782.04664836; -782.04669219; -782.04668496; -782.04669480; -782.04673125; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF45_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -782.04747270; -782.04747034; -782.04746905; -782.04747573; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF11_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 | -781.26917281; -781.26949688; -781.26980881; -781.27023338; -781.27048688; -781.27061819; -781.27095235; -781.27087558; -781.27089142; -781.27086044; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF1_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 | cpcm | -781.28455646; -781.28437860; -781.28231263; -781.28102853; -781.28026730; -781.28006613; -781.27984963; -781.27981389; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water 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 | DFT | cpcm | -781.28011281; -781.28013923; -781.28006116; -781.27951815; -781.27969972; -781.27949926; -781.27951871; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF80 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9446755; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF11 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.1862437; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water 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) | -783.1859761; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water 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) | -783.1862482; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/gas CONF8 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.9447779; 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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