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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 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2266712; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/water CONF6 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.3343449; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/water CONF55_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | cpcm | -458.16060687; -458.16064965; -458.16065775; -458.16064589; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/water CONF67_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -458.15836863; -458.15836880; -458.15837683; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF83 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274679; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF84 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274684; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF85 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274665; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF86 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274678; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF83_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -458.05314664; -458.05314732; -458.05316090; -458.05317120; -458.05316633; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF84_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -458.05313911; -458.05314360; -458.05314682; -458.05314604; 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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