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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2026 | /9H2O/9Agua-BF3/water CONF77 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0892757; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/water 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) | -1013.0903742; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/gas CONF238 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0396407; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/water CONF76_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -1010.60480295; -1010.60466939; -1010.60463952; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/water CONF81_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -1010.60882129; -1010.60877648; -1010.60878185; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/gas CONF238_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -1010.55328474; -1010.55329817; -1010.55333541; -1010.55332745; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/gas CONF41 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0447984; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/gas CONF43 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0440289; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/gas CONF38 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0443911; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/gas CONF42 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0448036; 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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