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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/water CONF48_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 | -781.27019328; -781.27024009; -781.27026199; -781.27029253; -781.27032715; -781.27031995; -781.27029033; -781.27006691; -781.27014165; -781.27011957; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF47_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 | cpcm | -781.27770098; -781.27773279; -781.27567957; -781.27361536; -781.27245650; -781.27218047; -781.27252693; -781.27292374; -781.27291921; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF50 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.1829226; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF54 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.1804684; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF47 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.1827252; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF48 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.1821993; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water 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) | -783.1859735; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF50_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -781.27653766; -781.27655322; -781.27653296; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF5_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -781.27956524; -781.27955798; -781.27953313; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/acidity/water CONF57_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 | cpcm | -781.27129858; -781.27130561; -781.27105827; -781.27100147; -781.27086009; -781.27062726; -781.27029288; -781.27037332; -781.27036584; Eh; 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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