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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/gas CONF65_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -781.69016106; -781.69014926; -781.69015831; -781.69016158; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF57_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -781.68984215; -781.68985018; -781.68984602; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF59_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -781.68949055; -781.68946904; -781.68947948; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/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) | -783.5925428; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF87 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5905798; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF88 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5925411; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/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) | -783.5917953; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF82 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.588793; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF83_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 | - | -781.68913323; -781.68914113; -781.68914921; -781.68915183; -781.68915316; -781.68915375; -781.68916151; -781.68915753; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF87_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -781.68735909; -781.68735608; -781.68734856; -781.68737049; -781.68738905; 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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