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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/acidity/gas CONF4 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.0971212; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF5 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.0965341; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF6 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.0953458; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF3 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.0974134; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF4_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 | - | -781.18357442; -781.18361563; -781.18362539; -781.18365693; -781.18374442; -781.18379272; -781.18381602; -781.18378548; -781.18377359; -781.18377255; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF3_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 | - | -781.18318247; -781.18312950; -781.18312283; -781.18314068; -781.18322418; -781.18320866; -781.18328582; -781.18321757; -781.18322752; -781.18323912; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF5_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 | - | -781.18151471; -781.18146996; -781.18139376; -781.18137129; -781.18136228; -781.18136034; -781.18143891; -781.18139443; -781.18138615; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/gas CONF35_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 | - | -781.18370821; -781.18374904; -781.18372048; -781.18375092; -781.18382770; -781.18386953; -781.18388770; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF18 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.592017; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF17 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5922934; 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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