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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-solo/basicity/gas CONF67_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -458.05182678; -458.05183221; -458.05181679; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF69_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -458.05185886; -458.05187390; -458.05186391; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF90 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274685; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF87 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274667; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF88 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274673; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/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) | -459.2274685; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF91 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274674; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF90_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 | - | -458.05300820; -458.05301072; -458.05301639; -458.05302585; -458.05249111; -458.05302840; -458.05303449; -458.05303506; -458.05303950; -458.05303235; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/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 | DFT | - | -458.05320055; -458.05321033; -458.05321268; -458.05322021; -458.05323024; -458.05323644; -458.05323294; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF87_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -458.05323076; -458.05323963; -458.05323798; -458.05322818; -458.05322434; -458.05322664; Eh; Eh; Eh; Eh; Eh; Eh |
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Subject
- 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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