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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 CONF72_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 | - | -781.68877836; -781.68878895; -781.68880275; -781.68881282; -781.68882451; -781.68889778; -781.68887309; -781.68887550; -781.68886569; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF66_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -781.68674331; -781.68675212; -781.68674820; -781.68674910; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF67_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -781.68874820; -781.68874439; -781.68875517; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF7_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -781.69349676; -781.69343769; -781.69343716; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF89 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5903671; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF95 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5901932; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF97 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5917952; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF9 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -783.5919655; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF89_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 | - | -781.68724090; -781.68726126; -781.68728733; -781.68733148; -781.68736287; -781.68738990; -781.68742205; -781.68739688; -781.68740581; -781.68741042; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/gas CONF88_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 | - | -781.68850540; -781.68850519; -781.68849559; -781.68849099; -781.68847277; -781.68845765; -781.68843293; -781.68845092; -781.68847500; -781.68848291; Eh; 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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