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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/7H2O-OH-H3O-BF3/gas CONF56 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.045798; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF64 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0446683; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF7 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1013.0482809; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56324588; -1010.56334714; -1010.56355394; -1010.56370252; -1010.56406977; -1010.56419644; -1010.56417437; -1010.56392834; -1010.56365950; -1010.56366535; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF56_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56105784; -1010.56103362; -1010.56102642; -1010.56103146; -1010.56102764; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF64_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56297327; -1010.56296683; -1010.56292562; -1010.56293232; -1010.56293818; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF7_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56557021; -1010.56552970; -1010.56549839; -1010.56550409; -1010.56549667; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF61_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -1010.56221168; -1010.56220408; -1010.56214562; -1010.56214713; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF1_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 | DFT | cpcm | -1010.15288092; -1010.15276074; -1010.15282610; -1010.15273650; -1010.15270206; -1010.15268498; -1010.15267833; -1010.15268178; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF1 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.6441496; 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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