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 | /6H2O/6Agua-solo/acidity/water CONF54 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.4127983; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/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) | -458.4183744; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF54_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | cpcm | -457.21742523; -457.21747713; -457.21746225; -457.21745130; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF5_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point | DFT | cpcm | -457.22943331; -457.22941290; -457.22936990; -457.22936127; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF55 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.4127969; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF60 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.4127975; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF65 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.4157727; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water 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) | -458.4157096; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF7 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -458.4181614; Eh | |||
 | 18-Jun-2026 | /6H2O/6Agua-solo/acidity/water CONF55_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 | -457.21732075; -457.21728855; -457.21731859; -457.21726325; -457.21727781; -457.21728589; Eh; Eh; Eh; Eh; Eh; Eh |
Results 401641-401650 of 401714 (Search time: 0.258 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 >