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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 CONF40_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 | DFT | - | -1010.56217493; -1010.56217341; -1010.56216133; -1010.56218617; -1010.56221109; -1010.56220635; -1010.56220640; -1010.56220365; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF37_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56336416; -1010.56341356; -1010.56347413; -1010.56350816; -1010.56350075; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF39_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56604988; -1010.56606786; -1010.56604551; -1010.56602794; -1010.56603221; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF36_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.56471042; -1010.56471415; -1010.56471218; -1010.56473472; -1010.56473755; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF405_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -1010.56138392; -1010.56142894; -1010.56145594; -1010.56145150; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF43_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -1010.56634748; -1010.56631716; -1010.56629407; -1010.56629191; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF4_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point; Single point | DFT | - | -1010.56379831; -1010.56376382; -1010.56374578; -1010.56374034; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/7H2O-OH-H3O-BF3/gas CONF41_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.4; RELEASE | Single point; Single point; Single point | DFT | - | -1010.56524556; -1010.56522916; -1010.56522449; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF104_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 | cpcm | -1010.14404887; -1010.14440332; -1010.14508552; -1010.14555950; -1010.14650787; -1010.14672563; -1010.14622815; -1010.14594001; -1010.14563786; -1010.14562621; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/water CONF111_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 | -1010.14341728; -1010.14371825; -1010.14413981; -1010.14465404; -1010.14505953; -1010.14550379; -1010.14538375; -1010.14539507; -1010.14536110; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
Results 400441-400450 of 402296 (Search time: 0.208 seconds).
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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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