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 | /9H2O/9Agua-BF3/acidity/gas CONF32_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.05613328; -1010.05611130; -1010.05618973; -1010.05621802; -1010.05622342; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF3_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.05212944; -1010.05208915; -1010.05211626; -1010.05211768; -1010.05210744; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF73 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5474054; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF52 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5509273; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/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) | -1012.5499543; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF6 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5515422; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas 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) | -1012.5516493; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF52_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 | - | -1010.05057216; -1010.05072832; -1010.05091900; -1010.05103127; -1010.05119457; -1010.05141807; -1010.05152751; -1010.05150444; -1010.05148653; -1010.05150365; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF58_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 | - | -1010.04883136; -1010.04884675; -1010.04894877; -1010.04896800; -1010.04906385; -1010.04911312; -1010.04911697; -1010.04910371; -1010.04907078; -1010.04907858; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF6_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 | - | -1010.05013229; -1010.05022176; -1010.05030958; -1010.05045720; -1010.05057108; -1010.05058546; -1010.05064906; -1010.05072263; -1010.05065511; -1010.05064515; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
Results 400501-400510 of 402296 (Search time: 0.226 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 >