Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2026 | /4H2O/4H2O-BF3/water CONF4_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 | -629.14645403; -629.14656630; -629.14656492; -629.14660375; -629.14660181; -629.14657417; -629.14659126; -629.14659522; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-BF3/water CONF5 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -630.6576301; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-BF3/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) | -630.6576087; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-BF3/water CONF4 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -630.657618; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-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) | -305.9036551; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-solo/gas CONF2 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -305.9020366; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-BF3/water CONF5_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | cpcm | -629.14882113; -629.14894362; -629.14906301; -629.14911297; -629.14911764; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /4H2O/4H2O-solo/gas CONF1_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 | - | -305.11314343; -305.11315071; -305.11313862; -305.11315616; -305.11313839; -305.11314940; -305.11314389; -305.11314628; -305.11314449; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/gas CONF58 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.8609177; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/gas CONF62 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.8594172; Eh |
Results 400891-400900 of 402241 (Search time: 0.201 seconds).
Discover
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
- next >