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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 CONF85_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -458.05300450; -458.05301919; -458.05301858; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF86_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -458.05314713; -458.05316556; -458.05316294; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF82_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | - | -458.05320062; -458.05319549; -458.05319630; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/water CONF71_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 | -458.15734898; -458.15828678; -458.15860821; -458.15880656; -458.15895501; -458.15910548; -458.15918928; -458.15922072; -458.15922454; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/water CONF8_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 | -458.16211524; -458.16703308; -458.16796336; -458.16846171; -458.16866302; -458.16873611; -458.16873283; -458.16875398; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/water CONF8 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.3343996; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF92 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2274669; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF93 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2266723; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/gas 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) | -458.8638801; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF93_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 | - | -458.05159424; -458.05161338; -458.05161748; -458.05163804; -458.05161946; -458.05162017; -458.05161882; 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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