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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/water CONF38_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point | DFT | cpcm | -458.16737561; -458.16735225; -458.16737738; -458.16733857; -458.16734670; -458.16736749; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF8_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | cpcm | -457.22877387; -457.22874541; -457.22879263; -457.22876198; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF9_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point | DFT | cpcm | -457.22174429; -457.22177625; -457.22178804; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF68 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2266696; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF69 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2266715; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF77 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2275726; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF76 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -459.2275718; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF76_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 | - | -458.05336086; -458.05335909; -458.05335609; -458.05336801; -458.05337692; -458.05337778; -458.05337631; -458.05335881; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF68_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -458.05231336; -458.05231740; -458.05233550; -458.05234398; -458.05235505; -458.05235417; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/basicity/gas CONF77_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -458.05334862; -458.05334768; -458.05335279; -458.05334794; -458.05333942; 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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