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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/basicity/water CONF34_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 | -782.16679956; -782.16671894; -782.16629584; -782.16575612; -782.16566661; -782.16622278; -782.16608022; -782.16595062; -782.16582235; -782.16580428; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF36_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 | -782.16075612; -782.16147491; -782.16179110; -782.16185140; -782.16188658; -782.16186190; -782.16187876; -782.16192066; -782.16195602; -782.16195067; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF33_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 | -782.16401347; -782.16404070; -782.16398883; -782.16390987; -782.16393542; -782.16404043; -782.16395579; -782.16396638; -782.16398827; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF37_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 | cpcm | -782.16296985; -782.16300884; -782.16308731; -782.16321523; -782.16326875; -782.16332571; -782.16331177; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF35 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -784.0547225; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF36 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -784.0570974; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF34 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -784.0573154; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF37 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -784.057213; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF35_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -782.16162351; -782.16174311; -782.16172586; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-BF3/basicity/water CONF49_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 | cpcm | -782.16229345; -782.16228257; -782.16229906; -782.16230033; -782.16233742; -782.16234196; -782.16234331; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
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- 12577 Density functional calculations
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- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
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- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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